GENERAL INFO

Title: /solvent H3O+_n=2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198113
Program: Gaussian 09 ES64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H5O2
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: -153.126703366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0077 1.0739 0.0068 1.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
4.3974 -9.8250 -10.2897 -0.0165 2.1068 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -153.126703366 Eh
Zero-point correction 0.058398 Eh
Thermal correction to Energy 0.063238 Eh
Thermal correction to Enthalpy 0.064182 Eh
Thermal correction to Gibbs Free Energy 0.033728 Eh
Sum of electronic and zero-point Energies -153.068305 Eh
Sum of electronic and thermal Energies -153.063465 Eh
Sum of electronic and thermal Enthalpies -153.062521 Eh
Sum of electronic and thermal Free Energies -153.092975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0077 1.0739 0.0068 1.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
4.3974 -9.8250 -10.2897 -0.0165 2.1068 0.0002

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