GENERAL INFO

Title: /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B97_EmpD3/Reactants/Water Water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8304
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: H 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RB97D3 - 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 Butanone
Eps= 18.246000
Eps(inf)= 1.901089

JOB |

Energies

Energy Value Units
SCF Done: -76.4135297911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2817 1.8135 0.0000 2.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.7889 -0.5296 -7.1918 0.9507 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4135297911 Eh
Zero-point correction 0.020736 Eh
Thermal correction to Energy 0.023571 Eh
Thermal correction to Enthalpy 0.024515 Eh
Thermal correction to Gibbs Free Energy 0.002414 Eh
Sum of electronic and zero-point Energies -76.392794 Eh
Sum of electronic and thermal Energies -76.389959 Eh
Sum of electronic and thermal Enthalpies -76.389014 Eh
Sum of electronic and thermal Free Energies -76.411116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2817 1.8135 0.0000 2.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.7889 -0.5296 -7.1918 0.9507 0.0000 0.0000

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