GENERAL INFO

Title: i74
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193031
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
0.9607 0.7184 -0.0602 1.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7313 -116.4482 -136.1385 -9.0663 15.9427 3.4360

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2908 -3.3032 2.9541 4.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4347 -136.3064 -129.1361 -11.6580 11.4060 10.0358

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