GENERAL INFO

Title: i46
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192987
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
11.2117 0.9206 0.0122 11.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.2339 -188.3840 -169.5678 -4.9230 1.3136 9.4527

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9820 -0.7811 -0.5809 12.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3907 -173.6175 -188.8129 5.9516 3.2856 -3.3459

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