GENERAL INFO

Title: i30
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192956
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
-0.0692 0.4024 0.0000 0.4083

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5795 -175.9319 -167.0351 -0.0812 -4.7649 27.8996

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5150 0.0668 -0.0321 0.5203

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8751 -164.0313 -177.0092 4.1264 -0.5235 24.0705

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