GENERAL INFO

Title: /Water/adducts_water/add_ch3och3 ch3och3-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32653
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6IO
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

Full point group
Full point group C1 NOp 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: -166.657008156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9765 1.7538 0.0002 7.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9486 -47.0573 -46.1936 -8.9344 -0.0013 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -166.657008156 Eh
Zero-point correction 0.080130 Eh
Thermal correction to Energy 0.086934 Eh
Thermal correction to Enthalpy 0.087878 Eh
Thermal correction to Gibbs Free Energy 0.045614 Eh
Sum of electronic and zero-point Energies -166.576879 Eh
Sum of electronic and thermal Energies -166.570074 Eh
Sum of electronic and thermal Enthalpies -166.569130 Eh
Sum of electronic and thermal Free Energies -166.611394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9765 1.7538 0.0002 7.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9486 -47.0573 -46.1936 -8.9344 -0.0013 -0.0002

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