GENERAL INFO

Title: i78
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193027
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
1.0149 0.2597 -5.3984 5.4991

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2831 -127.2356 -132.9155 -19.4492 -3.0243 -1.8642

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -0.0007 -4.8094 4.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1356 -142.7634 -131.1828 -16.5684 0.0008 0.0003

Report data Creative Commons License
This HTML file Creative Commons License