GENERAL INFO

Title: /DCM/TS_DCM ch3nhcho-c6h5-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33339
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10NO
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: -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: -440.981754233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3068 2.3997 -6.6382 8.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0390 -71.9058 -80.6679 15.6996 8.2779 -6.3337

JOB |

Energies

Energy Value Units
SCF Done: -440.981754233 Eh
Zero-point correction 0.157936 Eh
Thermal correction to Energy 0.168864 Eh
Thermal correction to Enthalpy 0.169808 Eh
Thermal correction to Gibbs Free Energy 0.118216 Eh
Sum of electronic and zero-point Energies -440.823818 Eh
Sum of electronic and thermal Energies -440.812891 Eh
Sum of electronic and thermal Enthalpies -440.811947 Eh
Sum of electronic and thermal Free Energies -440.863538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3068 2.3997 -6.6382 8.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0390 -71.9058 -80.6679 15.6997 8.2779 -6.3337

Report data Creative Commons License
This HTML file Creative Commons License