GENERAL INFO

Title: Cat3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195119
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 = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 8.5458 0.0002 8.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4058 -45.6368 -75.9710 0.0019 0.0059 -0.0012

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 8.5458 0.0002 8.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4058 -45.6368 -75.9710 0.0019 0.0059 -0.0012

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