GENERAL INFO

Title: i44
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192989
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
7.7069 0.1855 0.1125 7.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.1005 -214.1215 -179.4449 -1.5681 -1.0787 0.1069

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1575 0.2409 -0.0781 8.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.8649 -204.5524 -193.7128 -5.3203 0.2547 10.1719

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