GENERAL INFO

Title: W9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195178
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
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
-0.5226 1.5726 2.5465 3.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9837 -164.4382 -151.8141 -4.5040 3.3541 2.3955

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5226 1.5726 2.5466 3.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9836 -164.4382 -151.8141 -4.5040 3.3541 2.3955

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