GENERAL INFO

Title: OAc
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319771
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alves, Erick
Formula: C2H3O2
Calculation type: Geometry optimization Minimum
Method(s): RM06L
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 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: -228.401044681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8923 0.0055 0.1304 3.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8974 -33.4476 -23.9896 0.0050 0.2497 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -228.401044681 Eh
Zero-point correction 0.048264 Eh
Thermal correction to Energy 0.052737 Eh
Thermal correction to Enthalpy 0.053681 Eh
Thermal correction to Gibbs Free Energy 0.019929 Eh
Sum of electronic and zero-point Energies -228.352781 Eh
Sum of electronic and thermal Energies -228.348308 Eh
Sum of electronic and thermal Enthalpies -228.347364 Eh
Sum of electronic and thermal Free Energies -228.381116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8923 0.0055 0.1304 3.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8974 -33.4476 -23.9896 0.0050 0.2497 0.0004

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