GENERAL INFO

Title: /Catalytic_cycle_1 T1_Trans_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19514
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C30H29N3O2
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: -1473.62172308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4236 -2.5771 3.9459 4.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7223 -194.1652 -198.0991 -0.1714 -28.1883 10.1061

JOB |

Energies

Energy Value Units
SCF Done: -1473.62172308 Eh
Zero-point correction 0.529531 Eh
Thermal correction to Energy 0.559353 Eh
Thermal correction to Enthalpy 0.560297 Eh
Thermal correction to Gibbs Free Energy 0.466544 Eh
Sum of electronic and zero-point Energies -1473.092192 Eh
Sum of electronic and thermal Energies -1473.062371 Eh
Sum of electronic and thermal Enthalpies -1473.061426 Eh
Sum of electronic and thermal Free Energies -1473.155179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4236 -2.5771 3.9459 4.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7222 -194.1651 -198.0991 -0.1714 -28.1883 10.1061

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