GENERAL INFO

Title: /nonenzymatic_rearrangement TS-2_ab_acetic_a+acetate
Browse item: https://iochem.udg.edu:8443/browse/handle/100/447
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
-9.5745 -37.4040 -31.4910 49.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.7413 -460.9679 -400.1253 -61.6343 -57.6876 -255.3327

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4264 -35.7223 -29.7577 47.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.8157 -426.0473 -379.5627 -32.9011 -34.9409 -222.6617

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