GENERAL INFO

Title: i56
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192977
Program: Gaussian 09 ES64L-G09RevD.01
Author: Galvao, Tiago
Formula:
Calculation type: Single point Structure
Method(s): RM062X

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2118 2.6150 0.0153 2.8821

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5824 -148.7484 -165.6861 6.3242 -0.0037 0.0215

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7650 -1.3661 8.7669 8.9056

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6552 -155.1231 -163.6116 2.2668 8.0445 12.2246

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