GENERAL INFO

Title: /Catalytic_cycle_1 I2_Cis_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19512
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: -1473.66082930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4790 0.5846 3.7476 4.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4379 -198.4096 -208.5530 -3.3041 -10.4544 3.9018

JOB |

Energies

Energy Value Units
SCF Done: -1473.66082930 Eh
Zero-point correction 0.530740 Eh
Thermal correction to Energy 0.561249 Eh
Thermal correction to Enthalpy 0.562193 Eh
Thermal correction to Gibbs Free Energy 0.466081 Eh
Sum of electronic and zero-point Energies -1473.130090 Eh
Sum of electronic and thermal Energies -1473.099580 Eh
Sum of electronic and thermal Enthalpies -1473.098636 Eh
Sum of electronic and thermal Free Energies -1473.194748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4790 0.5846 3.7476 4.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4379 -198.4096 -208.5529 -3.3041 -10.4544 3.9018

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