GENERAL INFO

Title: /Water/adducts_water/add_ch3och2ch3 ch3och2ch3-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32624
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8IO
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: -205.986426631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8430 -1.7623 0.0002 9.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6663 -54.0073 -52.6366 -8.6352 0.0013 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -205.986426631 Eh
Zero-point correction 0.108437 Eh
Thermal correction to Energy 0.116488 Eh
Thermal correction to Enthalpy 0.117432 Eh
Thermal correction to Gibbs Free Energy 0.071732 Eh
Sum of electronic and zero-point Energies -205.877990 Eh
Sum of electronic and thermal Energies -205.869938 Eh
Sum of electronic and thermal Enthalpies -205.868994 Eh
Sum of electronic and thermal Free Energies -205.914694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8430 -1.7623 0.0002 9.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6663 -54.0073 -52.6366 -8.6352 0.0013 0.0002

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