GENERAL INFO

Title: HOAC
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32184
Program: Gaussian 16 AM64L-G16RevA.03
Author: Villar-Yanez, Alba
Formula: C2H4O2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3(BJ)
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
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -228.811720929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8835 -2.0599 0.0000 2.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4312 -30.0452 -23.0434 2.9280 0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -228.811720929 Eh
Zero-point correction 0.061673 Eh
Thermal correction to Energy 0.066247 Eh
Thermal correction to Enthalpy 0.067191 Eh
Thermal correction to Gibbs Free Energy 0.034487 Eh
Sum of electronic and zero-point Energies -228.750048 Eh
Sum of electronic and thermal Energies -228.745474 Eh
Sum of electronic and thermal Enthalpies -228.744530 Eh
Sum of electronic and thermal Free Energies -228.777234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8835 -2.0599 0.0000 2.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4312 -30.0452 -23.0434 2.9280 0.0002 0.0001

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