GENERAL INFO

Title: TS2_C-C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485725
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C14H13O2
Calculation type: Single point Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -691.410372177 Eh
Zero-point correction 0.233961 Eh
Thermal correction to Energy 0.247354 Eh
Thermal correction to Enthalpy 0.248298 Eh
Thermal correction to Gibbs Free Energy 0.190798 Eh
Sum of electronic and zero-point Energies -691.176411 Eh
Sum of electronic and thermal Energies -691.163018 Eh
Sum of electronic and thermal Enthalpies -691.162074 Eh
Sum of electronic and thermal Free Energies -691.219574 Eh

Spin

S^2

S**2 before annihilation = 0.7646

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6727 -0.4682 -4.2399 4.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4801 -79.7918 -103.0523 -3.6236 -3.8666 -0.2411

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