GENERAL INFO

Title: i25
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192961
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
13.5923 3.1287 -1.4404 14.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5654 -93.7370 -105.3795 50.5761 -5.8513 0.1273

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.2245 1.6238 1.8148 14.4314

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3836 -92.2179 -106.7794 49.2104 -8.8538 3.2576

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