GENERAL INFO

Title: h2o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216334
Program: Gaussian 16 ES64L-G16RevA.03
Author: Prasad, Supreeth
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 353.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C2V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -76.3588893757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -2.0037 2.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0024 -4.3510 -5.9381 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3588893757 Eh
Zero-point correction 0.021247 Eh
Thermal correction to Energy 0.024612 Eh
Thermal correction to Enthalpy 0.025730 Eh
Thermal correction to Gibbs Free Energy -0.000431 Eh
Sum of electronic and zero-point Energies -76.337642 Eh
Sum of electronic and thermal Energies -76.334277 Eh
Sum of electronic and thermal Enthalpies -76.333159 Eh
Sum of electronic and thermal Free Energies -76.359320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -2.0037 2.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.0024 -4.3510 -5.9381 0.0000 0.0000 -0.0000

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