GENERAL INFO

Title: i58
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192975
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
-0.3732 -0.0135 0.0855 0.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6869 -141.5906 -144.6483 -12.4858 0.5464 -0.1609

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 -0.0004 -0.0039 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0285 -141.0639 -144.6150 -10.8006 -0.5911 0.2589

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