GENERAL INFO

Title: /base-reactants/base-reactants-h2o base-reactants-h2o-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/216
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -76.2730145283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3291 1.4995 -1.2387 1.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.6100 -5.8096 -7.4419 4.5810 -2.3292 1.3110

JOB |

Energies

Energy Value Units
SCF Done: -76.2730145283 Eh
Zero-point correction 0.020702 Eh
Thermal correction to Energy 0.023538 Eh
Thermal correction to Enthalpy 0.024482 Eh
Thermal correction to Gibbs Free Energy 0.002358 Eh
Sum of electronic and zero-point Energies -76.252313 Eh
Sum of electronic and thermal Energies -76.249477 Eh
Sum of electronic and thermal Enthalpies -76.248533 Eh
Sum of electronic and thermal Free Energies -76.270657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3291 1.4995 -1.2387 1.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.6100 -5.8096 -7.4419 4.5810 -2.3292 1.3110

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