GENERAL INFO

Title: 12R_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195369
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
-0.0370 -0.3430 -0.1051 0.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6080 -127.5785 -130.2280 0.5882 0.9492 0.7423

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0493 -0.3559 -0.0781 0.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2486 -127.4275 -130.1934 0.5954 0.8166 0.7785

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