GENERAL INFO

Title: /Catalytic_cycle_1 T4Syn_Re_Up_Trans_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19494
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: -2278.24935864 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7087 3.4309 1.6178 4.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5617 -261.6314 -250.3788 -5.5322 -18.8569 8.4952

JOB |

Energies

Energy Value Units
SCF Done: -2278.24935864 Eh
Zero-point correction 0.634869 Eh
Thermal correction to Energy 0.672423 Eh
Thermal correction to Enthalpy 0.673368 Eh
Thermal correction to Gibbs Free Energy 0.564306 Eh
Sum of electronic and zero-point Energies -2277.614489 Eh
Sum of electronic and thermal Energies -2277.576935 Eh
Sum of electronic and thermal Enthalpies -2277.575991 Eh
Sum of electronic and thermal Free Energies -2277.685052 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7087 3.4309 1.6178 4.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.5616 -261.6314 -250.3787 -5.5322 -18.8569 8.4952

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