GENERAL INFO

Title: 54
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200880
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
0.7496 1.9771 -2.2365 3.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9954 -79.8388 -93.4454 0.5732 -4.4051 1.6906

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0344 0.8357 -1.9564 2.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9304 -83.8085 -93.0677 -2.0229 -3.5539 2.3011

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