GENERAL INFO

Title: i98
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193007
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
-0.0077 -0.1673 1.7484 1.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2884 -147.6925 -131.9972 -11.8815 -2.0084 -1.4201

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6756 -1.3583 6.8292 6.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3244 -150.4089 -122.4783 -2.4263 0.8873 -8.5638

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