GENERAL INFO

Title: i94
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193011
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
0.3069 0.0262 -0.0185 0.3085

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0248 -105.6058 -106.1943 33.1701 0.0166 0.0237

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.0000 -0.0042 0.0042

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0362 -105.6970 -106.1806 33.0696 0.0005 0.0008

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