GENERAL INFO

Title: i61
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192972
Program: Gaussian 09 ES64L-G09RevD.01
Author: Galvao, Tiago
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
0.2375 4.2658 2.3255 4.8643

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.7130 -147.4350 -146.6388 -18.2733 1.1617 14.0505

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1581 4.1691 3.1447 5.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.8873 -152.0502 -141.0179 -12.7519 -4.0550 12.4966

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