GENERAL INFO

Title: /nonenzymatic_rearrangement BI_ab_acetic_a+acetate
Browse item: https://iochem.udg.edu:8443/browse/handle/100/459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Wojdyła, Zuzanna
Formula:
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1047 -39.8663 -37.7125 54.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.9886 -491.3080 -491.1748 -6.5121 -16.5278 -320.9847

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3841 -40.0892 -38.0617 55.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0673 -495.0360 -490.6360 0.4437 -16.7369 -321.3868

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