GENERAL INFO

Title: I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195356
Program: Gaussian 09 ES64L-G09RevD.01
Author: Laconsay, Croix
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2881 9.1524 6.1444 12.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9501 -96.7755 -110.4160 16.7059 9.2380 20.5721

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5080 9.0535 6.3083 12.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3183 -97.5412 -109.6241 17.1504 9.9724 20.8232

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