GENERAL INFO

Title: i65
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193040
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
0.0389 -0.0241 0.0239 0.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0726 -163.4374 -134.0072 -46.1071 -0.6409 0.1822

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0003 0.0022 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1499 -174.8792 -134.0646 -33.1569 0.0015 0.0000

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