GENERAL INFO

Title: /Water/ch3-EG_LG_water ch3och2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32751
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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 SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -194.405019910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1972 -2.1193 -0.0008 2.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0520 -28.6318 -26.6936 -0.1668 0.0007 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -194.405019910 Eh
Zero-point correction 0.108124 Eh
Thermal correction to Energy 0.113641 Eh
Thermal correction to Enthalpy 0.114586 Eh
Thermal correction to Gibbs Free Energy 0.080333 Eh
Sum of electronic and zero-point Energies -194.296896 Eh
Sum of electronic and thermal Energies -194.291379 Eh
Sum of electronic and thermal Enthalpies -194.290434 Eh
Sum of electronic and thermal Free Energies -194.324686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1972 -2.1193 -0.0008 2.1284

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0520 -28.6318 -26.6936 -0.1668 0.0007 -0.0010

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