GENERAL INFO

Title: /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32627
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8ClO
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: -1 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: -654.813474623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8669 -2.1322 0.0001 17.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8473 -44.9189 -43.8922 -4.2069 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -654.813474623 Eh
Zero-point correction 0.108428 Eh
Thermal correction to Energy 0.116462 Eh
Thermal correction to Enthalpy 0.117406 Eh
Thermal correction to Gibbs Free Energy 0.073466 Eh
Sum of electronic and zero-point Energies -654.705047 Eh
Sum of electronic and thermal Energies -654.697013 Eh
Sum of electronic and thermal Enthalpies -654.696068 Eh
Sum of electronic and thermal Free Energies -654.740009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8669 -2.1322 0.0001 17.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8473 -44.9189 -43.8922 -4.2069 -0.0001 0.0000

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