GENERAL INFO

Title: 6a_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199662
Program: Gaussian 09 AM64L-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
2.2569 1.9349 0.3106 2.9890

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6408 -146.0308 -163.6333 2.6917 -2.1043 4.0554

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6600 1.4617 -0.0611 3.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3640 -144.5117 -163.5833 3.8490 -2.2161 4.9374

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