GENERAL INFO

Title: /solvent H2O_n=1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198116
Program: Gaussian 09 ES64L-G09RevD.01
Author: Ortuño Maqueda, Manuel Angel
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RM06
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: -76.3967261711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.2303 2.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7720 -4.2485 -6.4217 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3967261711 Eh
Zero-point correction 0.021652 Eh
Thermal correction to Energy 0.024488 Eh
Thermal correction to Enthalpy 0.025433 Eh
Thermal correction to Gibbs Free Energy 0.004017 Eh
Sum of electronic and zero-point Energies -76.375074 Eh
Sum of electronic and thermal Energies -76.372238 Eh
Sum of electronic and thermal Enthalpies -76.371294 Eh
Sum of electronic and thermal Free Energies -76.392709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.2303 2.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.7720 -4.2485 -6.4217 0.0000 0.0000 0.0000

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