GENERAL INFO

Title: /Catalytic_cycle_4 T4Anti_Re_Down_Trans_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19360
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C38H37N3O3
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: -1858.06040485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2835 8.2893 10.5198 13.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.7715 -257.0354 -272.9038 -4.7111 -9.7869 -15.3035

JOB |

Energies

Energy Value Units
SCF Done: -1858.06040485 Eh
Zero-point correction 0.672906 Eh
Thermal correction to Energy 0.710684 Eh
Thermal correction to Enthalpy 0.711628 Eh
Thermal correction to Gibbs Free Energy 0.603095 Eh
Sum of electronic and zero-point Energies -1857.387499 Eh
Sum of electronic and thermal Energies -1857.349721 Eh
Sum of electronic and thermal Enthalpies -1857.348776 Eh
Sum of electronic and thermal Free Energies -1857.457310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2835 8.2892 10.5198 13.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.7715 -257.0354 -272.9039 -4.7111 -9.7869 -15.3034

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