GENERAL INFO

Title: h2o
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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: -76.4095321400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2227 0.0000 2.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.2729 -6.4880 -7.7777 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4095321400 Eh
Zero-point correction 0.021744 Eh
Thermal correction to Energy 0.024580 Eh
Thermal correction to Enthalpy 0.025524 Eh
Thermal correction to Gibbs Free Energy 0.004111 Eh
Sum of electronic and zero-point Energies -76.387788 Eh
Sum of electronic and thermal Energies -76.384952 Eh
Sum of electronic and thermal Enthalpies -76.384008 Eh
Sum of electronic and thermal Free Energies -76.405421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.2227 0.0000 2.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.2729 -6.4880 -7.7777 0.0000 0.0000 0.0000

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