GENERAL INFO

Title: TS1_C-H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485722
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C28H22O4
Calculation type: Single point Structure
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -1380.52074871 Eh
Zero-point correction 0.426794 Eh
Thermal correction to Energy 0.452536 Eh
Thermal correction to Enthalpy 0.453480 Eh
Thermal correction to Gibbs Free Energy 0.369197 Eh
Sum of electronic and zero-point Energies -1380.105804 Eh
Sum of electronic and thermal Energies -1380.080062 Eh
Sum of electronic and thermal Enthalpies -1380.079118 Eh
Sum of electronic and thermal Free Energies -1380.163401 Eh

Spin

S^2

S**2 before annihilation = 2.0394

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2387 -0.9593 1.2290 5.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1926 -174.3624 -186.2058 31.1515 2.4839 10.2906

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