GENERAL INFO

Title: h3o2_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97332
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: H3O2
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: -1 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: -152.334792908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9276 1.6848 -8.8517 9.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6555 -18.9680 -30.8238 2.9872 9.4107 -0.3636

JOB |

Energies

Energy Value Units
SCF Done: -152.334792908 Eh
Zero-point correction 0.029470 Eh
Thermal correction to Energy 0.033733 Eh
Thermal correction to Enthalpy 0.034678 Eh
Thermal correction to Gibbs Free Energy 0.005498 Eh
Sum of electronic and zero-point Energies -152.305323 Eh
Sum of electronic and thermal Energies -152.301059 Eh
Sum of electronic and thermal Enthalpies -152.300115 Eh
Sum of electronic and thermal Free Energies -152.329295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9276 1.6848 -8.8517 9.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.6555 -18.9680 -30.8238 2.9872 9.4107 -0.3636

Report data Creative Commons License
This HTML file Creative Commons License