GENERAL INFO

Title: /solvent H3O+_n=4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198109
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H9O4
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: -305.991608730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.0015 1.0131 1.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
0.2450 0.2343 -18.4839 0.0086 -0.0117 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -305.991608730 Eh
Zero-point correction 0.108494 Eh
Thermal correction to Energy 0.119377 Eh
Thermal correction to Enthalpy 0.120321 Eh
Thermal correction to Gibbs Free Energy 0.072475 Eh
Sum of electronic and zero-point Energies -305.883115 Eh
Sum of electronic and thermal Energies -305.872231 Eh
Sum of electronic and thermal Enthalpies -305.871287 Eh
Sum of electronic and thermal Free Energies -305.919134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.0015 1.0131 1.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
0.2450 0.2343 -18.4839 0.0086 -0.0117 -0.0088

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