GENERAL INFO

Title: Re-TS3_opt_part2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/331637
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 2 1 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: -1479.20101142 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-41.7767 -26.4538 4.9326 49.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
48.8189 -72.9161 -174.3477 104.5733 -22.1480 -5.3133

JOB |

Energies

Energy Value Units
SCF Done: -1479.20101142 Eh
Zero-point correction 0.619086 Eh
Thermal correction to Energy 0.648310 Eh
Thermal correction to Enthalpy 0.649254 Eh
Thermal correction to Gibbs Free Energy 0.557007 Eh
Sum of electronic and zero-point Energies -1478.581925 Eh
Sum of electronic and thermal Energies -1478.552702 Eh
Sum of electronic and thermal Enthalpies -1478.551758 Eh
Sum of electronic and thermal Free Energies -1478.644005 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-41.7767 -26.4538 4.9326 49.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
48.8189 -72.9161 -174.3477 104.5733 -22.1480 -5.3133

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