GENERAL INFO

Title: i41
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192992
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
-1.7823 0.7063 -2.2351 2.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2199 -87.8716 -108.4112 5.3225 -5.6669 3.8748

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9383 0.5393 -2.0306 2.3010

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1616 -93.9568 -122.3593 9.1037 -14.3853 -6.0483

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