GENERAL INFO

Title: /Catalytic_cycle_1 T4Anti_Re_Down_Trans_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19498
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C37H34ClN3O3
Calculation type: Geometry optimization TS
Method(s): RM062X - 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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -2278.24203280 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6150 8.2307 9.2331 12.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2688 -267.5117 -268.3385 -10.6388 -10.2414 -15.1314

JOB |

Energies

Energy Value Units
SCF Done: -2278.24203280 Eh
Zero-point correction 0.635616 Eh
Thermal correction to Energy 0.672893 Eh
Thermal correction to Enthalpy 0.673837 Eh
Thermal correction to Gibbs Free Energy 0.566269 Eh
Sum of electronic and zero-point Energies -2277.606417 Eh
Sum of electronic and thermal Energies -2277.569140 Eh
Sum of electronic and thermal Enthalpies -2277.568196 Eh
Sum of electronic and thermal Free Energies -2277.675764 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6150 8.2307 9.2331 12.3844

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.2688 -267.5117 -268.3385 -10.6388 -10.2414 -15.1314

Report data Creative Commons License
This HTML file Creative Commons License