GENERAL INFO

Title: /Catalytic_cycle_1 I1_Trans_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19513
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C30H29N3O2
Calculation type: Geometry optimization Minimum
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: -1473.63104135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7748 -2.8362 5.8977 6.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9265 -196.4659 -197.9065 1.7293 -29.9477 9.7282

JOB |

Energies

Energy Value Units
SCF Done: -1473.63104135 Eh
Zero-point correction 0.531054 Eh
Thermal correction to Energy 0.560826 Eh
Thermal correction to Enthalpy 0.561770 Eh
Thermal correction to Gibbs Free Energy 0.468642 Eh
Sum of electronic and zero-point Energies -1473.099988 Eh
Sum of electronic and thermal Energies -1473.070216 Eh
Sum of electronic and thermal Enthalpies -1473.069272 Eh
Sum of electronic and thermal Free Energies -1473.162400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7748 -2.8362 5.8977 6.5899

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9265 -196.4659 -197.9065 1.7293 -29.9477 9.7282

Report data Creative Commons License
This HTML file Creative Commons License