GENERAL INFO

Title: /Catalytic_cycle_1 I5Anti_Si_Up_Trans_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/19484
Program: Gaussian 16 AM64L-G16RevA.03
Author: Fianchini, Mauro
Formula: C37H34ClN3O3
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: -2278.28655131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3672 1.9379 7.2229 8.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5601 -253.6165 -269.4639 -10.3331 -5.3339 -4.9619

JOB |

Energies

Energy Value Units
SCF Done: -2278.28655131 Eh
Zero-point correction 0.637967 Eh
Thermal correction to Energy 0.674669 Eh
Thermal correction to Enthalpy 0.675613 Eh
Thermal correction to Gibbs Free Energy 0.569430 Eh
Sum of electronic and zero-point Energies -2277.648584 Eh
Sum of electronic and thermal Energies -2277.611882 Eh
Sum of electronic and thermal Enthalpies -2277.610938 Eh
Sum of electronic and thermal Free Energies -2277.717121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3672 1.9379 7.2229 8.2015

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.5599 -253.6165 -269.4638 -10.3331 -5.3339 -4.9619

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