GENERAL INFO

Title: back_to_unobserved-enantiomer-of-9_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331978
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: -1479.23523495 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.3199 -4.5289 -2.4023 21.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5527 -150.8303 -168.6268 -17.4821 -8.8570 1.1720

JOB |

Energies

Energy Value Units
SCF Done: -1479.23523495 Eh
Zero-point correction 0.621239 Eh
Thermal correction to Energy 0.650556 Eh
Thermal correction to Enthalpy 0.651500 Eh
Thermal correction to Gibbs Free Energy 0.558546 Eh
Sum of electronic and zero-point Energies -1478.613996 Eh
Sum of electronic and thermal Energies -1478.584679 Eh
Sum of electronic and thermal Enthalpies -1478.583735 Eh
Sum of electronic and thermal Free Energies -1478.676689 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.3199 -4.5289 -2.4023 21.9276

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5527 -150.8303 -168.6268 -17.4821 -8.8570 1.1720

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