GENERAL INFO

Title: i28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192958
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
0.2050 -5.3738 -1.5632 5.6003

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9499 -123.9576 -152.0623 8.7417 -25.6170 10.2703

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1232 -5.4018 -0.1438 5.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9139 -120.4087 -161.1300 0.4228 -36.2639 3.5766

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