GENERAL INFO

Title: back_to_unobserved-enantiomer-of-9_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331981
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C32H35N3O
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Chloroform
Eps= 4.711300
Eps(inf)= 2.090627

JOB |

Energies

Energy Value Units
SCF Done: -1479.23477492 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2708 -4.5141 -14.2573 22.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6566 -144.9154 -162.7436 -10.5977 21.9351 -4.7810

JOB |

Energies

Energy Value Units
SCF Done: -1479.23477492 Eh
Zero-point correction 0.621687 Eh
Thermal correction to Energy 0.650857 Eh
Thermal correction to Enthalpy 0.651801 Eh
Thermal correction to Gibbs Free Energy 0.559476 Eh
Sum of electronic and zero-point Energies -1478.613088 Eh
Sum of electronic and thermal Energies -1478.583918 Eh
Sum of electronic and thermal Enthalpies -1478.582974 Eh
Sum of electronic and thermal Free Energies -1478.675299 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.2708 -4.5141 -14.2573 22.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6566 -144.9154 -162.7436 -10.5977 21.9351 -4.7810

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