GENERAL INFO

Title: /Catalytic_cycle_1 I1_Cis_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19515
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: -1473.63619058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2874 -3.4236 5.8461 6.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1054 -198.6218 -198.1256 -2.7172 -26.5012 7.1450

JOB |

Energies

Energy Value Units
SCF Done: -1473.63619058 Eh
Zero-point correction 0.531129 Eh
Thermal correction to Energy 0.560634 Eh
Thermal correction to Enthalpy 0.561578 Eh
Thermal correction to Gibbs Free Energy 0.470695 Eh
Sum of electronic and zero-point Energies -1473.105062 Eh
Sum of electronic and thermal Energies -1473.075557 Eh
Sum of electronic and thermal Enthalpies -1473.074613 Eh
Sum of electronic and thermal Free Energies -1473.165496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2874 -3.4236 5.8461 6.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1055 -198.6218 -198.1256 -2.7172 -26.5012 7.1450

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