GENERAL INFO

Title: i67
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193038
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
-0.0595 0.0195 0.0067 0.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6863 -134.6443 -115.0874 26.5139 0.0058 -0.0017

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 0.0041 -0.4812 0.4813

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1935 -134.5257 -115.1300 26.3428 0.2044 -0.0759

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