GENERAL INFO

Title: i40
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192993
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
0.7064 -0.0247 0.7027 0.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8364 -93.4635 -100.5686 31.6500 -0.6529 -0.1908

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 0.0020 0.8808 0.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8293 -89.4595 -100.9716 37.0268 -0.0350 0.0074

Report data Creative Commons License
This HTML file Creative Commons License