. 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 1.

Acetic acid carbonyl vibration electrostatic map coefficients.

ω_{01}^{(0)}

1794.99

μ_{01}^{x (0)}

-0.273784

μ_{01}^{y (0)}

0.034589

μ_{01}^{z (0)}

0.001108

C_x,C

7061.95

D_{x, C}^{x}

1.073082

D_{x, C}^{y}

-0.216676

D_{x, C}^{z}

-0.332509

C_y,C

-161.19

D_{y, C}^{x}

-0.188739

D_{y, C}^{y}

-0.544033

D_{y, C}^{z}

0.559513

C_xx,C

4401.51

D_{xx, C}^{x}

1.66013

D_{xx, C}^{y}

0.912052

D_{xx, C}^{z}

0.582458

C_yy,C

-8319.04

D_{yy, C}^{x}

-0.313005

D_{yy, C}^{y}

1.131204

D_{yy, C}^{z}

1.665374

C_zz,C

-2686.97

D_{zz, C}^{x}

0.739752

D_{zz, C}^{y}

1.130211

D_{zz, C}^{z}

1.525385

C_xy,C

577.7

D_{xy, C}^{x}

-0.597171

D_{xy, C}^{y}

-0.72804

D_{xy, C}^{z}

0.929922

C_x,O₁

-3084.59

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

0.411037

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

0.200399

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

0.475283

C_y,O₁

313.7

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

0.307642

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

0.805647

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

-0.573463

C_xx,O₁

703.1

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

1.078939

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

0.920538

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

0.896748

C_yy,O₁

-224.45

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

0.873689

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

1.061465

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

1.091423

C_zz,O₁

-1322.81

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

1.015866

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

1.090813

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

1.099215

C_xy,O₁

-286.06

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

-0.250912

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

-0.280752

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

0.528865