GENERAL INFO

Title: H2O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322081
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RCAM-B3LYP
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: -76.3802477833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -2.1206 2.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.2150 -4.2613 -6.0320 0.0000 -0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3802477833 Eh
Zero-point correction 0.021376 Eh
Thermal correction to Energy 0.024211 Eh
Thermal correction to Enthalpy 0.025155 Eh
Thermal correction to Gibbs Free Energy 0.003716 Eh
Sum of electronic and zero-point Energies -76.358872 Eh
Sum of electronic and thermal Energies -76.356037 Eh
Sum of electronic and thermal Enthalpies -76.355093 Eh
Sum of electronic and thermal Free Energies -76.376532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -2.1206 2.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.2150 -4.2613 -6.0320 0.0000 -0.0000 0.0000

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