GENERAL INFO

Title: i29
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192957
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
-0.3246 0.1620 -0.0124 0.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1571 -87.3810 -88.6246 14.9859 0.3113 -0.4564

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 -0.0043 0.0146 0.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0147 -89.5735 -88.2494 14.7799 -0.0064 0.0204

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