GENERAL INFO

Title: A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195244
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7314 -3.3503 -4.6796 6.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0181 -175.9489 -201.4289 2.4735 20.8719 14.9418

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7314 -3.3503 -4.6797 6.3706

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0184 -175.9489 -201.4289 2.4735 20.8717 14.9419

Report data Creative Commons License
This HTML file Creative Commons License