GENERAL INFO

Title: P6-gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/195219
Program: Gaussian 16 ES64L-G16RevA.03
Author: Kojasoy, Volga
Formula:
Calculation type: Single point Structure
Method(s): RB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0602 6.8102 -0.5411 6.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2221 -98.4003 -117.2237 -0.8146 0.6508 3.2713

JOB |

Energies


Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0602 6.8102 -0.5411 6.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2222 -98.4004 -117.2237 -0.8146 0.6508 3.2713

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