GENERAL INFO

Title: i83
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193022
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
-0.3634 -0.2042 4.5937 4.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9949 -143.8916 -178.9114 -25.3365 -1.0406 0.7234

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0016 3.9139 3.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5797 -150.1902 -173.3303 -28.9666 -0.0048 -0.0040

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