GENERAL INFO

Title: /Water/adducts_water/add_ch3nhcho ch3nhcho-i_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32533
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5INO
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: -220.863876443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8286 19.4937 -6.5670 26.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4433 -128.6818 -65.3247 -67.1693 2.4184 -1.8313

JOB |

Energies

Energy Value Units
SCF Done: -220.863876443 Eh
Zero-point correction 0.074648 Eh
Thermal correction to Energy 0.082071 Eh
Thermal correction to Enthalpy 0.083015 Eh
Thermal correction to Gibbs Free Energy 0.038055 Eh
Sum of electronic and zero-point Energies -220.789228 Eh
Sum of electronic and thermal Energies -220.781806 Eh
Sum of electronic and thermal Enthalpies -220.780862 Eh
Sum of electronic and thermal Free Energies -220.825821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.8286 19.4937 -6.5670 26.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4433 -128.6818 -65.3247 -67.1693 2.4184 -1.8313

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