GENERAL INFO

Title: i3H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/61735
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: H6O3
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -229.207481693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1667 1.2164 -1.1989 1.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4993 -19.0369 -27.2131 6.0953 -5.4559 3.0351

JOB |

Energies

Energy Value Units
SCF Done: -229.207481693 Eh
Zero-point correction 0.074986 Eh
Thermal correction to Energy 0.081695 Eh
Thermal correction to Enthalpy 0.082639 Eh
Thermal correction to Gibbs Free Energy 0.046527 Eh
Sum of electronic and zero-point Energies -229.132496 Eh
Sum of electronic and thermal Energies -229.125787 Eh
Sum of electronic and thermal Enthalpies -229.124843 Eh
Sum of electronic and thermal Free Energies -229.160955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1667 1.2164 -1.1989 1.7161

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.4993 -19.0369 -27.2131 6.0953 -5.4559 3.0351

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