GENERAL INFO

Title: /side_reactions water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/103234
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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 C2V NOp 4

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -76.3653786949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.1918 2.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0207 -4.2613 -5.8844 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3653786949 Eh
Zero-point correction 0.020981 Eh
Thermal correction to Energy 0.023817 Eh
Thermal correction to Enthalpy 0.024761 Eh
Thermal correction to Gibbs Free Energy 0.003308 Eh
Sum of electronic and zero-point Energies -76.344398 Eh
Sum of electronic and thermal Energies -76.341562 Eh
Sum of electronic and thermal Enthalpies -76.340618 Eh
Sum of electronic and thermal Free Energies -76.362070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.1918 2.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0207 -4.2613 -5.8844 0.0000 0.0000 0.0000

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