GENERAL INFO

Title: /G09/G09_P1/Water Water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/10179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Petrus, Enric
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Pyridine
Eps= 12.978000
Eps(inf)= 2.278590

JOB |

Energies

Energy Value Units
SCF Done: -76.4308447956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1210 -2.4529 0.0000 2.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.5689 -10.5805 -8.0093 2.8286 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4308447956 Eh
Zero-point correction 0.020822 Eh
Thermal correction to Energy 0.023657 Eh
Thermal correction to Enthalpy 0.024601 Eh
Thermal correction to Gibbs Free Energy 0.002494 Eh
Sum of electronic and zero-point Energies -76.410023 Eh
Sum of electronic and thermal Energies -76.407188 Eh
Sum of electronic and thermal Enthalpies -76.406244 Eh
Sum of electronic and thermal Free Energies -76.428350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1210 -2.4529 0.0000 2.4559

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.5689 -10.5805 -8.0093 2.8286 0.0000 0.0000

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