GENERAL INFO

Title: PW12
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/215541
Program: Gaussian 16 ES64L-G16RevC.01
Author: Solé-Daura, Albert
Formula: O40PW12
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: -3 1

JOB |

Energies

Energy Value Units
SCF Done: -4166.61988306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 0.0124 -0.0173 0.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-660.6565 -660.6579 -660.7300 0.0196 0.0133 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -4166.61988306 Eh
Zero-point correction 0.154183 Eh
Thermal correction to Energy 0.211333 Eh
Thermal correction to Enthalpy 0.212278 Eh
Thermal correction to Gibbs Free Energy 0.071809 Eh
Sum of electronic and zero-point Energies -4166.465700 Eh
Sum of electronic and thermal Energies -4166.408550 Eh
Sum of electronic and thermal Enthalpies -4166.407605 Eh
Sum of electronic and thermal Free Energies -4166.548075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0075 0.0124 -0.0172 0.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-660.6565 -660.6578 -660.7299 0.0196 0.0133 0.0003

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