GENERAL INFO

Title: i92
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193013
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
0.0982 -0.0033 0.0842 0.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7455 -79.1418 -75.3717 22.3167 0.0600 -0.0699

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0000 0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0206 -79.1293 -75.3613 22.2544 0.0064 0.0061

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