GENERAL INFO

Title: i89
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193016
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
0.0640 0.0058 0.0303 0.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4113 -23.1073 -23.4929 -10.7998 -0.0823 -0.1956

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0000 -0.0087 0.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.7316 -25.6758 -23.4387 -11.4615 0.0001 0.0002

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