GENERAL INFO

Title: /Calculations Water_mPW1PW91_6-311+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480620
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: -76.4346835313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2489 1.7672 0.0000 2.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.3828 -2.0657 -7.7075 -4.8566 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4346835313 Eh
Zero-point correction 0.021609 Eh
Thermal correction to Energy 0.024445 Eh
Thermal correction to Enthalpy 0.025389 Eh
Thermal correction to Gibbs Free Energy 0.003324 Eh
Sum of electronic and zero-point Energies -76.413074 Eh
Sum of electronic and thermal Energies -76.410239 Eh
Sum of electronic and thermal Enthalpies -76.409294 Eh
Sum of electronic and thermal Free Energies -76.431359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2489 1.7672 0.0000 2.1640

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.3828 -2.0657 -7.7075 -4.8566 -0.0000 0.0000

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