GENERAL INFO

Title: TS3b
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216863
Program: Gaussian 16 ES64L-G16RevC.01
Author: Sanjosé-Orduna, Jesus
Formula: C32H39NO5
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 4

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: -1673.06478481 Eh

Spin

S^2

S**2 before annihilation = 3.7935

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4460 -5.6651 4.9312 12.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0717 -190.3558 -198.2042 -15.6372 2.4836 22.5753

JOB |

Energies

Energy Value Units
SCF Done: -1673.06478481 Eh
Zero-point correction 0.650623 Eh
Thermal correction to Energy 0.688198 Eh
Thermal correction to Enthalpy 0.689142 Eh
Thermal correction to Gibbs Free Energy 0.574484 Eh
Sum of electronic and zero-point Energies -1672.414162 Eh
Sum of electronic and thermal Energies -1672.376587 Eh
Sum of electronic and thermal Enthalpies -1672.375643 Eh
Sum of electronic and thermal Free Energies -1672.490300 Eh

Spin

S^2

S**2 before annihilation = 3.7935

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4460 -5.6651 4.9312 12.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0717 -190.3558 -198.2042 -15.6372 2.4836 22.5753

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