GENERAL INFO

Title: Water_Cation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479122
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: H3O
Calculation type: Geometry optimization Minimum
Method(s): RM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -76.6939230667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9539 -2.8640 -8.2316 8.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.2067 -0.6897 7.3164 0.5671 1.6347 4.9080

JOB |

Energies

Energy Value Units
SCF Done: -76.6939230667 Eh
Zero-point correction 0.034476 Eh
Thermal correction to Energy 0.037408 Eh
Thermal correction to Enthalpy 0.038353 Eh
Thermal correction to Gibbs Free Energy 0.015334 Eh
Sum of electronic and zero-point Energies -76.659447 Eh
Sum of electronic and thermal Energies -76.656515 Eh
Sum of electronic and thermal Enthalpies -76.655571 Eh
Sum of electronic and thermal Free Energies -76.678589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9539 -2.8640 -8.2316 8.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.2067 -0.6897 7.3164 0.5671 1.6347 4.9080

Report data Creative Commons License
This HTML file Creative Commons License