GENERAL INFO

Title: /models_type2/ligands_diss/H2O_w2 H2O_w2_tzvp
Browse item: https://tungsten.ch.uj.edu.pl:8080/browse/handle/100/272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Mariusz, Radon
Formula: H6O3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -229.424264210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0132 -7.5436 0.0254 7.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2415 -19.5403 -16.1507 0.0566 -1.1207 0.0211

JOB |

Energies

Energy Value Units
SCF Done: -229.424264210 Eh
Zero-point correction 0.069791 Eh
Thermal correction to Energy 0.078750 Eh
Thermal correction to Enthalpy 0.079695 Eh
Thermal correction to Gibbs Free Energy 0.037123 Eh
Sum of electronic and zero-point Energies -229.354474 Eh
Sum of electronic and thermal Energies -229.345514 Eh
Sum of electronic and thermal Enthalpies -229.344570 Eh
Sum of electronic and thermal Free Energies -229.387141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0132 -7.5436 0.0254 7.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.2415 -19.5403 -16.1507 0.0566 -1.1207 0.0211

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