GENERAL INFO

Title: i63
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192970
Program: Gaussian 09 ES64L-G09RevD.01
Author: Galvao, Tiago
Formula:
Calculation type: Single point Structure
Method(s): RM062X

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1447 -0.0984 0.3561 0.3968

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7121 -108.5613 -136.4657 10.9207 0.2571 -0.0921

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 0.0019 7.1338 7.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2742 -110.3444 -134.4170 4.4142 0.0035 0.0038

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