GENERAL INFO

Title: i52
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192981
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
0.5867 0.4599 -0.0812 0.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.6740 -125.6596 -165.2699 24.7482 -0.5611 -0.7600

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -0.7974 0.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9882 -129.5751 -165.3077 22.3508 -0.0005 -0.0006

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