GENERAL INFO

Title: Cat3-gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195221
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 = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.9073 0.0000 5.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1108 -48.9690 -75.6779 -0.0000 0.0000 -0.0000

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 5.9073 0.0000 5.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1108 -48.9690 -75.6779 -0.0000 0.0000 -0.0000

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