GENERAL INFO

Title: 12R_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195370
Program: Gaussian 09 ES64L-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
0.1702 0.2673 -0.0508 0.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0574 -128.5638 -130.2063 0.2857 -0.4933 -1.0223

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1715 0.2841 -0.0354 0.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8575 -128.3393 -130.1503 0.3119 -0.4026 -1.0507

Report data Creative Commons License
This HTML file Creative Commons License