GENERAL INFO

Title: /Catalytic_cycle_4 T1_Trans_4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19391
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C25H27N3O2
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: -1282.08456519 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4768 -3.6121 2.5409 4.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0017 -175.3847 -169.3180 0.2082 -19.4611 13.9410

JOB |

Energies

Energy Value Units
SCF Done: -1282.08456519 Eh
Zero-point correction 0.475072 Eh
Thermal correction to Energy 0.502035 Eh
Thermal correction to Enthalpy 0.502979 Eh
Thermal correction to Gibbs Free Energy 0.416068 Eh
Sum of electronic and zero-point Energies -1281.609493 Eh
Sum of electronic and thermal Energies -1281.582531 Eh
Sum of electronic and thermal Enthalpies -1281.581586 Eh
Sum of electronic and thermal Free Energies -1281.668497 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4768 -3.6121 2.5409 4.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0017 -175.3848 -169.3180 0.2082 -19.4611 13.9410

Report data Creative Commons License
This HTML file Creative Commons License