GENERAL INFO

Title: /pKa_prediction_attempts/water_6-311++G2d2p water_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/478714
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

JOB |

Energies

Energy Value Units
SCF Done: -76.4620406870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1311 1.6004 0.0000 1.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7463 -3.3230 -7.8029 -1.9564 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4620406870 Eh
Zero-point correction 0.021378 Eh
Thermal correction to Energy 0.024213 Eh
Thermal correction to Enthalpy 0.025158 Eh
Thermal correction to Gibbs Free Energy 0.003739 Eh
Sum of electronic and zero-point Energies -76.440663 Eh
Sum of electronic and thermal Energies -76.437827 Eh
Sum of electronic and thermal Enthalpies -76.436883 Eh
Sum of electronic and thermal Free Energies -76.458301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1311 1.6004 0.0000 1.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7463 -3.3230 -7.8029 -1.9564 -0.0000 0.0000

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