GENERAL INFO

Title: /Catalytic_cycle_1 I3_Re_Down_Trans_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19499
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: -1473.66018515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0771 -3.0802 6.3883 7.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0181 -200.3169 -212.5634 -0.6822 -12.7854 -0.2442

JOB |

Energies

Energy Value Units
SCF Done: -1473.66018515 Eh
Zero-point correction 0.532232 Eh
Thermal correction to Energy 0.561796 Eh
Thermal correction to Enthalpy 0.562740 Eh
Thermal correction to Gibbs Free Energy 0.470409 Eh
Sum of electronic and zero-point Energies -1473.127953 Eh
Sum of electronic and thermal Energies -1473.098390 Eh
Sum of electronic and thermal Enthalpies -1473.097445 Eh
Sum of electronic and thermal Free Energies -1473.189777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0771 -3.0802 6.3883 7.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0181 -200.3170 -212.5635 -0.6822 -12.7855 -0.2442

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