GENERAL INFO

Title: i22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192964
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
0.0797 -0.0007 2.7582 2.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0730 -107.4627 -131.0896 11.6255 0.5905 0.3239

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0007 2.9159 2.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7472 -116.5840 -118.3902 15.0279 0.0149 0.0031

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