GENERAL INFO

Title: i31
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193002
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
-0.6552 0.4018 -0.0634 0.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8387 -64.6585 -62.6646 -18.6113 0.4171 9.5120

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1701 0.4632 -3.1252 3.3690

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0858 -84.5178 -63.9958 -17.1529 -4.8108 9.5128

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