GENERAL INFO

Title: i93
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193012
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
-0.7048 1.2155 3.2958 3.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.3105 -159.2021 -168.1199 -21.7633 0.5417 -1.2752

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0004 5.8744 5.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-303.8317 -153.3309 -169.1725 -18.2156 -0.0031 0.0039

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