GENERAL INFO

Title: 10_et_down_high_opt_d3bj
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195367
Program: Gaussian 09 AM64L-G09RevD.01
Author: Laconsay, Croix
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
0.0803 -0.1057 0.0174 0.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2060 -126.6444 -131.0599 1.2427 -0.4592 0.1861

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0752 -0.1106 0.0034 0.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3276 -126.7006 -131.0693 1.2629 -0.4554 0.2257

Report data Creative Commons License
This HTML file Creative Commons License