GENERAL INFO

Title: H2O
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/1158
Program: Gaussian 16 ES64L-G16RevA.03
Author: Puiggalí I Jou, Jordi
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -76.4249493911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5857 1.5857 0.0000 2.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.6015 -4.6015 -7.1339 -0.4325 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4249493911 Eh
Zero-point correction 0.021313 Eh
Thermal correction to Energy 0.024148 Eh
Thermal correction to Enthalpy 0.025092 Eh
Thermal correction to Gibbs Free Energy 0.003652 Eh
Sum of electronic and zero-point Energies -76.403637 Eh
Sum of electronic and thermal Energies -76.400802 Eh
Sum of electronic and thermal Enthalpies -76.399857 Eh
Sum of electronic and thermal Free Energies -76.421297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5857 1.5857 -0.0000 2.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.6015 -4.6015 -7.1339 -0.4325 -0.0000 0.0000

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