GENERAL INFO

Title: h2o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313097
Program: Gaussian 16 AS64L-G16RevC.02
Author: Penas, Francesc
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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: -76.4187335838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1749 1.6624 0.0000 2.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.3989 -6.3214 -7.1248 -2.2381 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4187335838 Eh
Zero-point correction 0.021382 Eh
Thermal correction to Energy 0.024217 Eh
Thermal correction to Enthalpy 0.025162 Eh
Thermal correction to Gibbs Free Energy 0.003073 Eh
Sum of electronic and zero-point Energies -76.397351 Eh
Sum of electronic and thermal Energies -76.394516 Eh
Sum of electronic and thermal Enthalpies -76.393572 Eh
Sum of electronic and thermal Free Energies -76.415660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1749 1.6624 0.0000 2.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.3989 -6.3214 -7.1248 -2.2381 -0.0000 0.0000

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