GENERAL INFO

Title: /solvent H3O+_n=6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198107
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H13O6
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: -458.830339007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.5945 -0.0003 0.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
10.2773 -6.3638 -18.2950 0.0003 -1.8190 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -458.830339007 Eh
Zero-point correction 0.157756 Eh
Thermal correction to Energy 0.175492 Eh
Thermal correction to Enthalpy 0.176436 Eh
Thermal correction to Gibbs Free Energy 0.109698 Eh
Sum of electronic and zero-point Energies -458.672583 Eh
Sum of electronic and thermal Energies -458.654847 Eh
Sum of electronic and thermal Enthalpies -458.653903 Eh
Sum of electronic and thermal Free Energies -458.720641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.5945 -0.0003 0.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
10.2773 -6.3638 -18.2950 0.0003 -1.8190 -0.0003

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