GENERAL INFO

Title: ch3i-nch-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66974
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4IN
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -144.757328238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6288 2.0486 -0.0012 6.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.7271 -39.4332 -40.5731 -10.1376 0.0034 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -144.757328238 Eh
Zero-point correction 0.054720 Eh
Thermal correction to Energy 0.061625 Eh
Thermal correction to Enthalpy 0.062570 Eh
Thermal correction to Gibbs Free Energy 0.021284 Eh
Sum of electronic and zero-point Energies -144.702608 Eh
Sum of electronic and thermal Energies -144.695703 Eh
Sum of electronic and thermal Enthalpies -144.694759 Eh
Sum of electronic and thermal Free Energies -144.736044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6288 2.0486 -0.0012 6.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-14.7271 -39.4332 -40.5731 -10.1376 0.0034 -0.0004

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