GENERAL INFO

Title: /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/Reactants/Water Water
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/8317
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: H 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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: -76.4553325749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2974 1.8358 0.0000 2.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.7945 -0.4878 -7.2222 0.9554 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4553325749 Eh
Zero-point correction 0.021078 Eh
Thermal correction to Energy 0.023913 Eh
Thermal correction to Enthalpy 0.024857 Eh
Thermal correction to Gibbs Free Energy 0.002767 Eh
Sum of electronic and zero-point Energies -76.434255 Eh
Sum of electronic and thermal Energies -76.431420 Eh
Sum of electronic and thermal Enthalpies -76.430475 Eh
Sum of electronic and thermal Free Energies -76.452566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2974 1.8358 0.0000 2.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.7945 -0.4878 -7.2222 0.9554 0.0000 0.0000

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