GENERAL INFO

Title: 39
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200894
Program: Gaussian 09 AM64L-G09RevD.01
Author: Laconsay, Croix
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
-0.1659 1.2108 -3.3103 3.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7838 -97.8990 -100.8415 1.5858 4.3832 -1.1875

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7910 2.2003 -1.1112 2.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8647 -90.9014 -105.4907 1.8688 1.5696 2.3347

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