GENERAL INFO

Title: 7a_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199634
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
3.4129 1.2011 -0.1035 3.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2262 -132.2823 -156.0635 0.4842 -0.5135 -6.4097

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2540 -0.0002 -0.0002 4.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7587 -128.1396 -156.3365 0.0017 -0.0039 -4.4366

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