GENERAL INFO

Title: /nonenzymatic_rearrangement TS-2_water
Browse item: https://iochem.udg.edu:8443/browse/handle/100/441
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
12.8438 -3.0701 -8.6497 15.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3570 -173.1166 -240.2015 112.8838 55.7633 -90.7464

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5273 -1.5905 -8.9496 16.2976

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7652 -145.3947 -250.0082 118.8579 66.0681 -77.3348

Report data Creative Commons License
This HTML file Creative Commons License