GENERAL INFO

Title: /OH3+ OH3+_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328042
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 D3H NOp 12

JOB |

Energies

Energy Value Units
SCF Done: -76.6988902336 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
-2.1013 -2.1013 -6.6313 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.6988902336 Eh
Zero-point correction 0.032757 Eh
Thermal correction to Energy 0.035596 Eh
Thermal correction to Enthalpy 0.036540 Eh
Thermal correction to Gibbs Free Energy 0.015353 Eh
Sum of electronic and zero-point Energies -76.666133 Eh
Sum of electronic and thermal Energies -76.663294 Eh
Sum of electronic and thermal Enthalpies -76.662350 Eh
Sum of electronic and thermal Free Energies -76.683537 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
-2.1013 -2.1013 -6.6313 0.0000 0.0000 0.0000

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