GENERAL INFO

Title: i70
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193035
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
-0.3998 -0.0443 -0.0037 0.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8169 -163.6718 -178.9781 -0.6098 -0.1724 0.0161

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0003 0.0438 0.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4750 -164.4002 -178.2733 -0.3886 0.0000 0.0009

Report data Creative Commons License
This HTML file Creative Commons License