GENERAL INFO

Title: 12R_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195371
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
-0.0964 -0.3326 -0.1707 0.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4973 -127.6193 -130.7662 0.3395 0.8751 0.9109

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0923 -0.3482 -0.1251 0.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2057 -127.3960 -130.8048 0.3979 0.7096 0.8712

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