GENERAL INFO

Title: i17
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192969
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
-0.0762 0.0134 0.5317 0.5373

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4682 -138.9840 -124.2181 1.1154 -6.6743 8.7231

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4075 0.2901 1.1136 1.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7855 -129.2605 -132.0985 1.7661 -10.6886 14.3127

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