GENERAL INFO

Title: /SupportingStructures/Profiles/PBEPBE/Minima Water_PBEPBE
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE - Grimme-D3
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -76.3797445488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2256 1.7365 0.0000 2.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.7772 -4.7492 -7.4327 0.9385 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3797445488 Eh
Zero-point correction 0.020514 Eh
Thermal correction to Energy 0.023350 Eh
Thermal correction to Enthalpy 0.024294 Eh
Thermal correction to Gibbs Free Energy 0.002179 Eh
Sum of electronic and zero-point Energies -76.359231 Eh
Sum of electronic and thermal Energies -76.356395 Eh
Sum of electronic and thermal Enthalpies -76.355451 Eh
Sum of electronic and thermal Free Energies -76.377566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2256 1.7365 0.0000 2.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.7772 -4.7492 -7.4327 0.9385 0.0000 0.0000

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