GENERAL INFO

Title: /Catalytic_cycle_1 T4Syn_Re_Up_Cis_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19506
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: -2278.26226208 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9327 2.6723 1.8340 5.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1939 -258.9619 -249.7879 -10.7484 -23.1795 10.9847

JOB |

Energies

Energy Value Units
SCF Done: -2278.26226208 Eh
Zero-point correction 0.635067 Eh
Thermal correction to Energy 0.672741 Eh
Thermal correction to Enthalpy 0.673685 Eh
Thermal correction to Gibbs Free Energy 0.562579 Eh
Sum of electronic and zero-point Energies -2277.627195 Eh
Sum of electronic and thermal Energies -2277.589521 Eh
Sum of electronic and thermal Enthalpies -2277.588577 Eh
Sum of electronic and thermal Free Energies -2277.699683 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9327 2.6724 1.8340 5.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1941 -258.9620 -249.7882 -10.7485 -23.1795 10.9846

Report data Creative Commons License
This HTML file Creative Commons License