GENERAL INFO

Title: /SupportingStructures/Benchmark/pbe1pbe Water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - 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: -76.3575579942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4084 1.9952 0.0000 2.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.5046 -4.7933 -7.8839 1.0471 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.3575579942 Eh
Zero-point correction 0.021313 Eh
Thermal correction to Energy 0.024149 Eh
Thermal correction to Enthalpy 0.025093 Eh
Thermal correction to Gibbs Free Energy 0.003007 Eh
Sum of electronic and zero-point Energies -76.336245 Eh
Sum of electronic and thermal Energies -76.333409 Eh
Sum of electronic and thermal Enthalpies -76.332465 Eh
Sum of electronic and thermal Free Energies -76.354551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4084 1.9952 0.0000 2.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.5046 -4.7933 -7.8839 1.0471 0.0000 0.0000

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