GENERAL INFO

Title: /Calculations Water_mPW1PW91_6-31+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480639
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: -76.4114108170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2717 1.7994 0.0000 2.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.4651 -1.9675 -7.7827 -4.9555 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4114108170 Eh
Zero-point correction 0.021658 Eh
Thermal correction to Energy 0.024494 Eh
Thermal correction to Enthalpy 0.025438 Eh
Thermal correction to Gibbs Free Energy 0.003369 Eh
Sum of electronic and zero-point Energies -76.389753 Eh
Sum of electronic and thermal Energies -76.386917 Eh
Sum of electronic and thermal Enthalpies -76.385973 Eh
Sum of electronic and thermal Free Energies -76.408042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2717 1.7994 0.0000 2.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.4651 -1.9675 -7.7827 -4.9555 -0.0000 0.0000

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