GENERAL INFO

Title: /solvent H3O+_n=3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198111
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H7O3
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: -229.561560934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -0.2035 -0.9152 0.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
10.5009 -13.0645 -14.3076 0.0100 0.0081 -0.2390

JOB |

Energies

Energy Value Units
SCF Done: -229.561560934 Eh
Zero-point correction 0.083136 Eh
Thermal correction to Energy 0.091362 Eh
Thermal correction to Enthalpy 0.092306 Eh
Thermal correction to Gibbs Free Energy 0.051995 Eh
Sum of electronic and zero-point Energies -229.478425 Eh
Sum of electronic and thermal Energies -229.470199 Eh
Sum of electronic and thermal Enthalpies -229.469255 Eh
Sum of electronic and thermal Free Energies -229.509566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -0.2035 -0.9152 0.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
10.5009 -13.0645 -14.3076 0.0100 0.0081 -0.2390

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