GENERAL INFO

Title: /solvent H2O_n=3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198112
Program: Gaussian 09 AS64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H6O3
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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -229.220885201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0184 -0.1786 1.0605 1.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0157 -16.6846 -20.5896 -0.1422 0.6681 -6.5339

JOB |

Energies

Energy Value Units
SCF Done: -229.220885201 Eh
Zero-point correction 0.073999 Eh
Thermal correction to Energy 0.081361 Eh
Thermal correction to Enthalpy 0.082305 Eh
Thermal correction to Gibbs Free Energy 0.044734 Eh
Sum of electronic and zero-point Energies -229.146886 Eh
Sum of electronic and thermal Energies -229.139525 Eh
Sum of electronic and thermal Enthalpies -229.138581 Eh
Sum of electronic and thermal Free Energies -229.176151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0184 -0.1786 1.0605 1.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.0157 -16.6846 -20.5896 -0.1422 0.6681 -6.5339

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