GENERAL INFO

Title: i23
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192963
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
0.0675 -0.0090 -2.4531 2.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3388 -118.0048 -104.9921 -8.9818 0.5719 0.5128

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 0.0024 -6.8104 6.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6442 -116.0625 -104.2695 -7.2795 -0.0121 -0.0289

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