. Author manuscript; available in PMC: 2010 Aug 13.

Published in final edited form as: J Phys Chem B. 2009 Aug 13;113(32):11260–11273. doi: 10.1021/jp900245s

Table 2.

Acetate molecule asymmetric carbonyl vibration electrostatic map coefficients.

ω_{01}^{(0)}

1641.13

μ_{01}^{x (0)}

0.011625

μ_{01}^{y (0)}

0.382309

μ_{01}^{z (0)}

0.000523

C_x,C

-9369.28

D_{x, C}^{x}

-0.282794

D_{x, C}^{y}

1.985792

D_{x, C}^{z}

0.610575

C_xx,C

-9346.53

D_{xx, C}^{x}

-5.243465

D_{xx, C}^{y}

4.936492

D_{xx, C}^{z}

-0.191843

C_yy,C

1711.93

D_{yy, C}^{x}

4.891628

D_{yy, C}^{y}

-1.0319

D_{yy, C}^{z}

1.909363

C_zz,C

592.38

D_{zz, C}^{x}

-4.335272

D_{zz, C}^{y}

3.484305

D_{zz, C}^{z}

-0.365647

C_xy,C

-83.13

D_{xy, C}^{x}

0.143076

D_{xy, C}^{y}

0.056743

D_{xy, C}^{z}

-1.3309

C_xxx,C

4630.01

D_{xxx, C}^{x}

0.208477

D_{xxx, C}^{y}

1.058037

D_{xxx, C}^{z}

0.416076

C_xyy,C

-13330.66

D_{xyy, C}^{x}

3.030343

D_{xyy, C}^{y}

1.239544

D_{xyy, C}^{z}

2.565149

C_xzz,C

2966.15

D_{xzz, C}^{x}

0.711041

D_{xzz, C}^{y}

0.680399

D_{xzz, C}^{z}

0.727763

C_xyz,C

196.62

D_{xyz, C}^{x}

0.022373

D_{xyz, C}^{y}

-0.158278

D_{xyz, C}^{z}

-0.792099

C_x,O₁

6434.73

D_{x, O_{1}}^{x}

0.274243

D_{x, O_{1}}^{y}

-1.168619

D_{x, O_{1}}^{z}

-0.300579

C_y,O₁

160.83

D_{y, O_{1}}^{x}

-3.480055

D_{y, O_{1}}^{y}

1.241321

D_{y, O_{1}}^{z}

-0.938871

C_xx,O₁

-2172.37

D_{xx, O_{1}}^{x}

0.059112

D_{xx, O_{1}}^{y}

1.64456

D_{xx, O_{1}}^{z}

0.897237

C_yy,O₁

1557.63

D_{yy, O_{1}}^{x}

3.471973

D_{yy, O_{1}}^{y}

-0.272564

D_{yy, O_{1}}^{z}

1.558936

C_zz,O₁

1494.8

D_{zz, O_{1}}^{x}

0.114831

D_{zz, O_{1}}^{y}

1.247511

D_{zz, O_{1}}^{z}

0.656936

C_xy,O₁

-3920.65

D_{xy, O_{1}}^{x}

1.471899

D_{xy, O_{1}}^{y}

-0.209534

D_{xy, O_{1}}^{z}

0.580431

C_xxx,O₁

144.34

D_{xxx, O_{1}}^{x}

1.343968

D_{xxx, O_{1}}^{y}

0.924385

D_{xxx, O_{1}}^{z}

1.077781

C_yyy,O₁

-290.91

D_{yyy, O_{1}}^{x}

0.531879

D_{yyy, O_{1}}^{y}

1.290794

D_{yyy, O_{1}}^{z}

0.875888

C_xyy,O₁

61.73

D_{xyy, O_{1}}^{x}

0.452601

D_{xyy, O_{1}}^{y}

1.152418

D_{xyy, O_{1}}^{z}

0.869541

C_xxy,O₁

990.11

D_{xxy, O_{1}}^{x}

0.980082

D_{xxy, O_{1}}^{y}

0.88304

D_{xxy, O_{1}}^{z}

0.957939

C_xzz,O₂

-351.33

D_{xzz, O_{2}}^{x}

1.406842

D_{xzz, O_{2}}^{y}

0.853096

D_{xzz, O_{2}}^{z}

1.103958

C_yzz,O₂

-214.98

D_{yzz, O_{2}}^{x}

1.457727

D_{yzz, O_{2}}^{y}

0.780095

D_{yzz, O_{2}}^{z}

1.13968

C_x,O₂

6434.73

D_{x, O_{2}}^{x}

0.274243

D_{x, O_{2}}^{y}

-1.168619

D_{x, O_{2}}^{z}

-0.300579

C_y,O₂

-160.83

D_{y, O_{2}}^{x}

3.480055

D_{y, O_{2}}^{y}

-1.241321

D_{y, O_{2}}^{z}

0.938871

C_xx,O₂

-2172.37

D_{xx, O_{2}}^{x}

0.059112

D_{xx, O_{2}}^{y}

1.64456

D_{xx, O_{2}}^{z}

0.897237

C_yy,O₂

1557.63

D_{yy, O_{2}}^{x}

3.471973

D_{yy, O_{2}}^{y}

-0.272564

D_{yy, O_{2}}^{z}

1.558936

C_zz,O₂

1494.8

D_{zz, O_{2}}^{x}

0.114831

D_{zz, O_{2}}^{y}

1.247511

D_{zz, O_{2}}^{z}

0.656936

C_xy,O₂

3920.65

D_{xy, O_{2}}^{x}

-1.471899

D_{xy, O_{2}}^{y}

0.209534

D_{xy, O_{2}}^{z}

-0.580431

C_xxx,O₂

144.34

D_{xxx, O_{2}}^{x}

1.343968

D_{xxx, O_{2}}^{y}

0.924385

D_{xxx, O_{2}}^{z}

1.077781

C_yyy,O₂

290.91

D_{yyy, O_{2}}^{x}

-0.531879

D_{yyy, O_{2}}^{y}

-1.290794

D_{yyy, O_{2}}^{z}

-0.875888

C_xyy,O₂

61.73

D_{xyy, O_{2}}^{x}

0.452601

D_{xyy, O_{2}}^{y}

1.152418

D_{xyy, O_{2}}^{z}

0.869541

C_xxy,O₂

-990.11

D_{xxy, O_{2}}^{x}

-0.980082

D_{xxy, O_{2}}^{y}

-0.88304

D_{xxy, O_{2}}^{z}

-0.957939

C_xzz,O₂

-351.33

D_{xzz, O_{2}}^{x}

1.406842

D_{xzz, O_{2}}^{y}

0.853096

D_{xzz, O_{2}}^{z}

1.103958

C_yzz,O₂

214.98

D_{yzz, O_{2}}^{x}

-1.457727

D_{yzz, O_{2}}^{y}

-0.780095

D_{yzz, O_{2}}^{z}

-1.13968