GENERAL INFO

Title: 57
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/200877
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
-1.0827 0.8589 0.2604 1.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7807 -104.1179 -111.9036 1.0428 5.4320 -6.3043

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4045 -0.3232 0.0910 0.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9802 -100.8969 -111.8213 4.1321 5.1506 -4.3474

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