GENERAL INFO

Title: h4o2_acetonitrile
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97331
Program: Gaussian 16 AM64L-G16RevA.03
Author: Solé Daura, Albert
Formula: H4O2
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: -152.867757185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5232 2.9357 0.8706 3.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9610 -19.1553 -15.2592 -9.3357 -6.1067 -6.7320

JOB |

Energies

Energy Value Units
SCF Done: -152.867757185 Eh
Zero-point correction 0.045822 Eh
Thermal correction to Energy 0.051408 Eh
Thermal correction to Enthalpy 0.052353 Eh
Thermal correction to Gibbs Free Energy 0.019766 Eh
Sum of electronic and zero-point Energies -152.821935 Eh
Sum of electronic and thermal Energies -152.816349 Eh
Sum of electronic and thermal Enthalpies -152.815405 Eh
Sum of electronic and thermal Free Energies -152.847991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5232 2.9357 0.8706 3.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9610 -19.1553 -15.2592 -9.3357 -6.1067 -6.7320

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