GENERAL INFO

Title: /Catalytic_cycle_1 T4Anti_Si_Up_Cis_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19501
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: -2278.23981902 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3174 4.1766 5.6135 8.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1717 -257.2866 -254.6627 3.8293 -15.7667 8.6779

JOB |

Energies

Energy Value Units
SCF Done: -2278.23981902 Eh
Zero-point correction 0.634730 Eh
Thermal correction to Energy 0.672555 Eh
Thermal correction to Enthalpy 0.673499 Eh
Thermal correction to Gibbs Free Energy 0.562219 Eh
Sum of electronic and zero-point Energies -2277.605089 Eh
Sum of electronic and thermal Energies -2277.567264 Eh
Sum of electronic and thermal Enthalpies -2277.566320 Eh
Sum of electronic and thermal Free Energies -2277.677600 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3174 4.1766 5.6135 8.2217

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.1718 -257.2867 -254.6628 3.8293 -15.7667 8.6779

Report data Creative Commons License
This HTML file Creative Commons License