GENERAL INFO

Title: Ap
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195350
Program: Gaussian 09 EM64L-G09RevB.01
Author: Laconsay, Croix
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0588 1.1201 -0.0234 2.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5230 -110.6656 -117.5761 -0.1022 -0.1774 -0.0817

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0534 1.1149 -0.0323 2.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4690 -110.6797 -117.5852 -0.0918 -0.1779 -0.1022

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