GENERAL INFO

Title: /solvent H3O+_n=1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198115
Program: Gaussian 09 ES64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H3O
Calculation type: Geometry optimization Minimum
Method(s): RM06
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -76.6705201505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0000 1.3989 1.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.3317 -2.3330 -6.3771 0.0000 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.6705201505 Eh
Zero-point correction 0.034307 Eh
Thermal correction to Energy 0.037254 Eh
Thermal correction to Enthalpy 0.038198 Eh
Thermal correction to Gibbs Free Energy 0.015156 Eh
Sum of electronic and zero-point Energies -76.636213 Eh
Sum of electronic and thermal Energies -76.633266 Eh
Sum of electronic and thermal Enthalpies -76.632322 Eh
Sum of electronic and thermal Free Energies -76.655364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0000 1.3989 1.3989

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.3317 -2.3330 -6.3771 0.0000 0.0001 0.0000

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