GENERAL INFO

Title: h2o_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97333
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: H2O
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
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -76.4272859321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2326 1.7441 0.0000 2.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.8369 -8.0695 -7.0131 -5.3066 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -76.4272859321 Eh
Zero-point correction 0.021047 Eh
Thermal correction to Energy 0.023882 Eh
Thermal correction to Enthalpy 0.024826 Eh
Thermal correction to Gibbs Free Energy 0.002718 Eh
Sum of electronic and zero-point Energies -76.406239 Eh
Sum of electronic and thermal Energies -76.403404 Eh
Sum of electronic and thermal Enthalpies -76.402460 Eh
Sum of electronic and thermal Free Energies -76.424568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2326 1.7441 -0.0000 2.1356

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.8369 -8.0695 -7.0131 -5.3066 -0.0000 -0.0000

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