GENERAL INFO

Title: i64
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193041
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
-0.0299 -0.0257 0.1703 0.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6228 -165.2660 -156.7999 -68.9650 0.2366 -0.0438

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0000 -0.1519 0.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9330 -176.4403 -156.8893 -62.0146 0.0025 -0.0040

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