GENERAL INFO

Title: /Water/adducts_water/add_ch3och3 ch3och3-cl_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32655
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6ClO
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: -615.484053688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6705 -2.1791 0.0001 16.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4602 -38.3111 -37.4465 -3.4308 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -615.484053688 Eh
Zero-point correction 0.080133 Eh
Thermal correction to Energy 0.086913 Eh
Thermal correction to Enthalpy 0.087858 Eh
Thermal correction to Gibbs Free Energy 0.047443 Eh
Sum of electronic and zero-point Energies -615.403920 Eh
Sum of electronic and thermal Energies -615.397140 Eh
Sum of electronic and thermal Enthalpies -615.396196 Eh
Sum of electronic and thermal Free Energies -615.436610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.6705 -2.1791 0.0001 16.8123

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4602 -38.3111 -37.4465 -3.4308 -0.0002 0.0000

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