GENERAL INFO

Title: i72
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193033
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
-0.1703 0.0550 -10.8996 10.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5775 -139.8720 -167.0317 -81.7105 -0.1075 0.0051

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 0.0005 -10.7882 10.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5482 -139.8192 -166.9984 -81.7688 -0.0046 0.0025

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