GENERAL INFO

Title: i66
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193039
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
0.0529 0.0069 0.1273 0.1380

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3192 -56.3482 -46.4445 0.0165 0.0374 -0.0045

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0003 0.0095 0.0095

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.6307 -56.5785 -46.4211 0.2086 -0.0410 0.0010

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