GENERAL INFO

Title: TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216867
Program: Gaussian 16 ES64L-G16RevC.01
Author: Sanjosé-Orduna, Jesus
Formula: C19H22O
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: 0 3

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: -812.193317023 Eh

Spin

S^2

S**2 before annihilation = 2.0451

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6754 0.9550 1.2408 3.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8916 -111.4568 -122.1523 0.0491 -6.5376 -0.4197

JOB |

Energies

Energy Value Units
SCF Done: -812.193317023 Eh
Zero-point correction 0.358307 Eh
Thermal correction to Energy 0.376095 Eh
Thermal correction to Enthalpy 0.377039 Eh
Thermal correction to Gibbs Free Energy 0.309142 Eh
Sum of electronic and zero-point Energies -811.835010 Eh
Sum of electronic and thermal Energies -811.817222 Eh
Sum of electronic and thermal Enthalpies -811.816278 Eh
Sum of electronic and thermal Free Energies -811.884175 Eh

Spin

S^2

S**2 before annihilation = 2.0451

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6754 0.9550 1.2408 3.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8916 -111.4568 -122.1523 0.0491 -6.5376 -0.4197

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