GENERAL INFO

Title: 1c_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199684
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
0.0499 -1.5694 0.4173 1.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3535 -92.0310 -77.9120 0.2982 0.2124 2.8845

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -1.5832 0.0003 1.5832

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7959 -86.4581 -87.8257 0.0032 -2.2015 0.0016

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