GENERAL INFO

Title: i53
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192980
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
0.1102 0.0868 0.6345 0.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7684 -135.7747 -178.1291 31.0547 0.2681 0.2255

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0009 -7.6019 7.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0365 -154.4515 -183.0690 31.3949 0.0020 -0.0029

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