GENERAL INFO

Title: Re-TS1_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331642
Program: Gaussian 16 ES64L-G16RevC.02
Author: Serapian, Stefano A.
Formula: C32H35N3O
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 3

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: -1479.13685045 Eh

Spin

S^2

S**2 before annihilation = 2.0348

Dipole moment (Debye)

Dipole moment

X Y Z Total
-32.4434 -17.9987 -33.6235 50.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3365 -106.0124 -39.5822 53.6127 144.1126 50.3826

JOB |

Energies

Energy Value Units
SCF Done: -1479.13685045 Eh
Zero-point correction 0.612828 Eh
Thermal correction to Energy 0.643880 Eh
Thermal correction to Enthalpy 0.644824 Eh
Thermal correction to Gibbs Free Energy 0.546649 Eh
Sum of electronic and zero-point Energies -1478.524022 Eh
Sum of electronic and thermal Energies -1478.492970 Eh
Sum of electronic and thermal Enthalpies -1478.492026 Eh
Sum of electronic and thermal Free Energies -1478.590201 Eh

Spin

S^2

S**2 before annihilation = 2.0348

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-32.4434 -17.9987 -33.6235 50.0707

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.3365 -106.0124 -39.5822 53.6127 144.1126 50.3826

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