GENERAL INFO

Title: i12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192944
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
0.2584 2.5357 -0.3560 2.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9897 -116.7987 -137.2957 -13.0007 11.4128 17.1808

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0986 5.4749 1.3839 6.4413

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7408 -123.0820 -124.7785 -20.4705 11.0595 10.7996

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