GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3i ch3i-cn_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32879
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H3IN
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -144.300667588

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7666 -0.6543 -0.0762 8.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2353 -48.2722 -43.2792 -2.4467 -0.0461 -0.4564

JOB |

Energies

Energy Value Units
SCF Done: -144.300667588
Zero-point correction 0.042150 Eh
Thermal correction to Energy 0.049424 Eh
Thermal correction to Enthalpy 0.050369 Eh
Thermal correction to Gibbs Free Energy 0.006364 Eh
Sum of electronic and zero-point Energies -144.258517 Eh
Sum of electronic and thermal Energies -144.251243 Eh
Sum of electronic and thermal Enthalpies -144.250299 Eh
Sum of electronic and thermal Free Energies -144.294304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7666 -0.6543 -0.0762 8.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2353 -48.2722 -43.2792 -2.4467 -0.0461 -0.4564

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