GENERAL INFO

Title: i4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192952
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
-0.3870 -0.1086 -1.9825 2.0229

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3038 -116.2284 -120.9567 -10.3632 -1.6770 -0.5524

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 -3.1622 0.0018 3.1622

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1124 -116.1708 -116.1890 0.0137 10.9722 -0.0015

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