GENERAL INFO

Title: W10
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1719
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: O32W10
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -4 1

JOB |

Energies

Energy Value Units
SCF Done: -3087.50863636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-534.1621 -534.1621 -643.4105 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3087.50863636 Eh
Zero-point correction 0.117491 Eh
Thermal correction to Energy 0.162473 Eh
Thermal correction to Enthalpy 0.163418 Eh
Thermal correction to Gibbs Free Energy 0.044440 Eh
Sum of electronic and zero-point Energies -3087.391146 Eh
Sum of electronic and thermal Energies -3087.346163 Eh
Sum of electronic and thermal Enthalpies -3087.345219 Eh
Sum of electronic and thermal Free Energies -3087.464196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-534.1621 -534.1621 -643.4105 0.0000 0.0000 -0.0000

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