GENERAL INFO

Title: i71
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193034
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
0.3477 0.2120 -0.0504 0.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6701 -118.3984 -137.5409 0.1565 -0.2894 -0.2230

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0001 0.0018 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8623 -120.0385 -137.4112 0.1872 0.0881 -0.4391

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