GENERAL INFO

Title: /NF-SOL NF-SOL-R3_P3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93395
Program: Gaussian 16 AM64L-G16RevA.03
Author: Tolbatov, Iogann
Formula: C2H4O2
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -229.195108211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2227 -1.4996 -1.5709 2.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6835 -29.8391 -31.0554 1.4450 1.1816 -7.4159

JOB |

Energies

Energy Value Units
SCF Done: -229.195108211 Eh
Zero-point correction 0.061358 Eh
Thermal correction to Energy 0.065924 Eh
Thermal correction to Enthalpy 0.066868 Eh
Thermal correction to Gibbs Free Energy 0.034200 Eh
Sum of electronic and zero-point Energies -229.133750 Eh
Sum of electronic and thermal Energies -229.129184 Eh
Sum of electronic and thermal Enthalpies -229.128240 Eh
Sum of electronic and thermal Free Energies -229.160908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2227 -1.4996 -1.5709 2.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6835 -29.8391 -31.0554 1.4450 1.1816 -7.4159

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