GENERAL INFO

Title: /nonenzymatic_rearrangement TS-1_ab_acetic_a+acetate
Browse item: https://iochem.udg.edu:8443/browse/handle/100/457
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
-4.0444 -35.7828 -38.3863 52.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6768 -387.0241 -511.9611 -32.1424 -32.4176 -303.7513

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1174 -32.1625 -33.5875 47.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.2335 -322.5634 -450.8293 -63.7804 -56.0686 -246.7234

Report data Creative Commons License
This HTML file Creative Commons License