GENERAL INFO

Title: /OH3+ OH3+_Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328043
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
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

Full point group
Full point group C3V NOp 6

JOB |

Energies

Energy Value Units
SCF Done: -76.7005710076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.3998 1.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.3913 -2.3913 -6.3055 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.7005710076 Eh
Zero-point correction 0.034360 Eh
Thermal correction to Energy 0.037286 Eh
Thermal correction to Enthalpy 0.038230 Eh
Thermal correction to Gibbs Free Energy 0.016254 Eh
Sum of electronic and zero-point Energies -76.666211 Eh
Sum of electronic and thermal Energies -76.663285 Eh
Sum of electronic and thermal Enthalpies -76.662341 Eh
Sum of electronic and thermal Free Energies -76.684317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.3998 1.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.3913 -2.3913 -6.3055 0.0000 0.0000 0.0000

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