GENERAL INFO

Title: i59
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192974
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
0.3906 0.0447 0.1940 0.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.5293 -196.3537 -153.1117 17.2736 -1.8647 6.4981

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 0.4293 0.7344 0.8507

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.6372 -191.7214 -162.9243 26.6060 -4.5447 18.5639

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