GENERAL INFO

Title: /pKa_prediction_attempts/water_6-311++G2d2p water_sol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478715
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
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: C-PCM
Atomic radii UFF
Solvent Water
Eps= 4.000000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -76.4672537114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2542 1.7745 -0.0000 2.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9848 -3.0211 -7.8531 -2.0859 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4672537114 Eh
Zero-point correction 0.021293 Eh
Thermal correction to Energy 0.024128 Eh
Thermal correction to Enthalpy 0.025072 Eh
Thermal correction to Gibbs Free Energy 0.002995 Eh
Sum of electronic and zero-point Energies -76.445961 Eh
Sum of electronic and thermal Energies -76.443126 Eh
Sum of electronic and thermal Enthalpies -76.442181 Eh
Sum of electronic and thermal Free Energies -76.464259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2542 1.7745 -0.0000 2.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.9848 -3.0211 -7.8531 -2.0859 0.0000 -0.0000

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