GENERAL INFO

Title: Pinto_1984_12_high_d3bj_et_down
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195344
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
0.0162 0.5081 0.0327 0.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5255 -124.8290 -130.0506 -1.4648 -0.0412 1.2921

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0162 0.5138 0.0272 0.5148

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6690 -124.8932 -130.0356 -1.4861 0.0071 1.3138

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