GENERAL INFO

Title: ch3nh3-i-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35177
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6IN
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

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: -107.879572673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5285 1.0240 -1.7746 11.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6213 -35.3777 -35.8650 -0.1312 -2.0258 0.0211

JOB |

Energies

Energy Value Units
SCF Done: -107.879572673 Eh
Zero-point correction 0.073964 Eh
Thermal correction to Energy 0.079905 Eh
Thermal correction to Enthalpy 0.080849 Eh
Thermal correction to Gibbs Free Energy 0.043600 Eh
Sum of electronic and zero-point Energies -107.805609 Eh
Sum of electronic and thermal Energies -107.799668 Eh
Sum of electronic and thermal Enthalpies -107.798724 Eh
Sum of electronic and thermal Free Energies -107.835973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5285 1.0240 -1.7746 11.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6213 -35.3777 -35.8650 -0.1312 -2.0258 0.0211

Report data Creative Commons License
This HTML file Creative Commons License