GENERAL INFO

Title: /Calculations Water_mPW1PW91_6-31G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480630
Program: Gaussian 16 ES64L-G16RevC.01
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: -76.3994208704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1969 1.6936 0.0000 2.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8224 -1.8501 -7.1260 -4.5344 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3994208704 Eh
Zero-point correction 0.021741 Eh
Thermal correction to Energy 0.024576 Eh
Thermal correction to Enthalpy 0.025520 Eh
Thermal correction to Gibbs Free Energy 0.003445 Eh
Sum of electronic and zero-point Energies -76.377680 Eh
Sum of electronic and thermal Energies -76.374845 Eh
Sum of electronic and thermal Enthalpies -76.373901 Eh
Sum of electronic and thermal Free Energies -76.395976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1969 1.6936 0.0000 2.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8224 -1.8501 -7.1260 -4.5344 -0.0000 0.0000

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