GENERAL INFO

Title: H2O-m06l
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/13698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Fernández, Víctor
Formula: H2O
Calculation type: Geometry optimization Minimum
Method(s): RM06L - 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 Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -76.4171415272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4500 2.0536 0.0000 2.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.8692 2.5771 -7.8243 1.8772 -0.0717 -0.1015

JOB |

Energies

Energy Value Units
SCF Done: -76.4171415272 Eh
Zero-point correction 0.021087 Eh
Thermal correction to Energy 0.023921 Eh
Thermal correction to Enthalpy 0.024866 Eh
Thermal correction to Gibbs Free Energy 0.002763 Eh
Sum of electronic and zero-point Energies -76.396055 Eh
Sum of electronic and thermal Energies -76.393220 Eh
Sum of electronic and thermal Enthalpies -76.392276 Eh
Sum of electronic and thermal Free Energies -76.414379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4500 2.0536 0.0000 2.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.8692 2.5771 -7.8243 1.8772 -0.0717 -0.1015

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