GENERAL INFO

Title: i43
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192990
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
0.0707 1.6266 -2.4982 2.9820

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.6869 -181.3346 -167.7776 -14.5504 -4.1612 -10.3339

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0050 -3.8356 3.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.8841 -187.8249 -156.0872 -17.5558 -0.0026 0.0122

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