GENERAL INFO

Title: TS2a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216866
Program: Gaussian 16 ES64L-G16RevC.01
Author: Sanjosé-Orduna, Jesus
Formula: C19H29NO4
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: 1 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: C-PCM
Atomic radii UFF
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1096.66319993 Eh

Spin

S^2

S**2 before annihilation = 0.7674

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5709 1.0484 3.4718 3.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6872 -127.5463 -131.6266 -10.3747 -14.5451 -12.2942

JOB |

Energies

Energy Value Units
SCF Done: -1096.66319993 Eh
Zero-point correction 0.464708 Eh
Thermal correction to Energy 0.489450 Eh
Thermal correction to Enthalpy 0.490394 Eh
Thermal correction to Gibbs Free Energy 0.404386 Eh
Sum of electronic and zero-point Energies -1096.198492 Eh
Sum of electronic and thermal Energies -1096.173750 Eh
Sum of electronic and thermal Enthalpies -1096.172806 Eh
Sum of electronic and thermal Free Energies -1096.258814 Eh

Spin

S^2

S**2 before annihilation = 0.7674

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5709 1.0484 3.4718 3.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6872 -127.5463 -131.6266 -10.3747 -14.5451 -12.2942

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