GENERAL INFO

Title: ch3nch-i-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/66972
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4IN
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -144.732269864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.6852 -0.0162 -0.0023 16.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
8.7636 -41.3240 -41.3251 0.1131 0.0152 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -144.732269864 Eh
Zero-point correction 0.054198 Eh
Thermal correction to Energy 0.060649 Eh
Thermal correction to Enthalpy 0.061593 Eh
Thermal correction to Gibbs Free Energy 0.021630 Eh
Sum of electronic and zero-point Energies -144.678072 Eh
Sum of electronic and thermal Energies -144.671621 Eh
Sum of electronic and thermal Enthalpies -144.670677 Eh
Sum of electronic and thermal Free Energies -144.710640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.6852 -0.0162 -0.0023 16.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
8.7636 -41.3240 -41.3251 0.1131 0.0152 -0.0003

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