GENERAL INFO

Title: P9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195233
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 = 0.7959

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1322 1.7428 -0.8273 2.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0681 -194.5310 -193.9871 -14.7778 4.3090 5.3375

JOB |

Energies


Spin

S^2

S**2 before annihilation = 0.7959

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1322 1.7428 -0.8273 2.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0681 -194.5310 -193.9871 -14.7779 4.3090 5.3375

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