GENERAL INFO

Title: /Water/adducts_water/add_ch3i ch3i-och2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32676
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: -205.918070756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4847 -5.9329 0.0000 15.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9440 -60.5709 -51.6635 -22.3078 -0.0013 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -205.918070756 Eh
Zero-point correction 0.104341 Eh
Thermal correction to Energy 0.113275 Eh
Thermal correction to Enthalpy 0.114219 Eh
Thermal correction to Gibbs Free Energy 0.065724 Eh
Sum of electronic and zero-point Energies -205.813730 Eh
Sum of electronic and thermal Energies -205.804796 Eh
Sum of electronic and thermal Enthalpies -205.803852 Eh
Sum of electronic and thermal Free Energies -205.852347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4847 -5.9329 0.0000 15.6527

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9440 -60.5709 -51.6635 -22.3078 -0.0013 0.0002

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