GENERAL INFO

Title: acoh
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/307966
Program: Gaussian 16 ES64L-G16RevB.01
Author: Cambeiro, Xacobe
Formula: C2H4O2
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE - Grimme-D3
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: -228.862692096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9626 -2.1281 0.0001 2.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2812 -29.3541 -23.2456 2.6099 0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -228.862692096 Eh
Zero-point correction 0.061919 Eh
Thermal correction to Energy 0.066463 Eh
Thermal correction to Enthalpy 0.067407 Eh
Thermal correction to Gibbs Free Energy 0.034757 Eh
Sum of electronic and zero-point Energies -228.800773 Eh
Sum of electronic and thermal Energies -228.796229 Eh
Sum of electronic and thermal Enthalpies -228.795285 Eh
Sum of electronic and thermal Free Energies -228.827935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9626 -2.1281 0.0001 2.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.2812 -29.3541 -23.2456 2.6099 0.0001 -0.0001

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