GENERAL INFO

Title: i99
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193006
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
-0.0611 0.0183 -0.0088 0.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9850 -104.9655 -106.3315 17.1896 0.0043 0.0608

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0006 -0.0051 0.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.0112 -105.0988 -106.3196 17.2889 -0.0016 -0.0058

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