GENERAL INFO

Title: /nonenzymatic_rearrangement TS-2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/448
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
8.7497 1.2801 -5.7638 10.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6886 -93.7491 -192.6560 85.1507 30.8836 -39.9626

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8543 1.3218 -5.7130 10.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3248 -92.7787 -192.0191 86.5242 31.8324 -39.1080

Report data Creative Commons License
This HTML file Creative Commons License