GENERAL INFO

Title: TS3a
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216864
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: -1673.06169497 Eh

Spin

S^2

S**2 before annihilation = 3.8016

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6931 1.9234 11.0725 11.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1394 -203.1783 -180.1516 3.7977 -11.9675 12.6222

JOB |

Energies

Energy Value Units
SCF Done: -1673.06169497 Eh
Zero-point correction 0.650958 Eh
Thermal correction to Energy 0.687985 Eh
Thermal correction to Enthalpy 0.688930 Eh
Thermal correction to Gibbs Free Energy 0.577149 Eh
Sum of electronic and zero-point Energies -1672.410736 Eh
Sum of electronic and thermal Energies -1672.373710 Eh
Sum of electronic and thermal Enthalpies -1672.372765 Eh
Sum of electronic and thermal Free Energies -1672.484546 Eh

Spin

S^2

S**2 before annihilation = 3.8016

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6931 1.9234 11.0725 11.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1394 -203.1783 -180.1516 3.7977 -11.9675 12.6222

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