GENERAL INFO

Title: /Calculations Water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480605
Program: Gaussian 16 ES64L-G16RevA.03
Author: Potluri, Abhay
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
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: -76.4253484279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2037 1.7032 0.0000 2.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.9127 -1.8911 -7.1704 -4.5699 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4253484279 Eh
Zero-point correction 0.021647 Eh
Thermal correction to Energy 0.024482 Eh
Thermal correction to Enthalpy 0.025426 Eh
Thermal correction to Gibbs Free Energy 0.003358 Eh
Sum of electronic and zero-point Energies -76.403702 Eh
Sum of electronic and thermal Energies -76.400867 Eh
Sum of electronic and thermal Enthalpies -76.399922 Eh
Sum of electronic and thermal Free Energies -76.421990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2037 1.7032 -0.0000 2.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.9127 -1.8911 -7.1704 -4.5699 0.0000 -0.0000

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