GENERAL INFO

Title: i9
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192947
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
0.1905 -0.1241 0.1530 0.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4678 -89.1690 -94.2913 6.3876 -1.2840 1.3311

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.0010 0.0269 0.0270

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3541 -92.7012 -94.5377 11.5129 -0.0032 -0.0006

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