GENERAL INFO

Title: /SupportingStructures/Benchmark/m062x Water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RM062X - 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: -76.4034997987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4186 2.0107 0.0000 2.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.4556 -4.7589 -7.8405 1.0572 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4034997987 Eh
Zero-point correction 0.021296 Eh
Thermal correction to Energy 0.024132 Eh
Thermal correction to Enthalpy 0.025076 Eh
Thermal correction to Gibbs Free Energy 0.002989 Eh
Sum of electronic and zero-point Energies -76.382204 Eh
Sum of electronic and thermal Energies -76.379368 Eh
Sum of electronic and thermal Enthalpies -76.378423 Eh
Sum of electronic and thermal Free Energies -76.400511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4186 2.0107 0.0000 2.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.4556 -4.7589 -7.8405 1.0572 0.0000 0.0000

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