GENERAL INFO

Title: /Catalytic_cycle_2 T4Syn_Re_Up_Trans_2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19448
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C37H35N3O3
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: -1818.79932668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1127 3.5460 3.7255 6.5854

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1348 -244.8359 -244.4166 -8.4314 -22.3789 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -1818.79932668 Eh
Zero-point correction 0.644618 Eh
Thermal correction to Energy 0.680899 Eh
Thermal correction to Enthalpy 0.681843 Eh
Thermal correction to Gibbs Free Energy 0.576294 Eh
Sum of electronic and zero-point Energies -1818.154709 Eh
Sum of electronic and thermal Energies -1818.118428 Eh
Sum of electronic and thermal Enthalpies -1818.117483 Eh
Sum of electronic and thermal Free Energies -1818.223033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1127 3.5460 3.7255 6.5854

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.1347 -244.8360 -244.4165 -8.4314 -22.3790 0.0070

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