GENERAL INFO

Title: H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19947
Program: Gaussian 09 EM64L-G09RevA.02
Author: Besora, Maria
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 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: -76.4089533236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0952 2.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.2037 -4.2861 -5.9901 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4089533236 Eh
Zero-point correction 0.021168 Eh
Thermal correction to Energy 0.024003 Eh
Thermal correction to Enthalpy 0.024947 Eh
Thermal correction to Gibbs Free Energy 0.003501 Eh
Sum of electronic and zero-point Energies -76.387785 Eh
Sum of electronic and thermal Energies -76.384950 Eh
Sum of electronic and thermal Enthalpies -76.384006 Eh
Sum of electronic and thermal Free Energies -76.405452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0952 2.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.2037 -4.2861 -5.9901 0.0000 0.0000 0.0000

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