GENERAL INFO

Title: TS3_C-H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485731
Program: Gaussian 16 EM64L-G16RevC.01
Author: Ortuño Maqueda, Manuel Angel
Formula: C21H16O5
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: -1185.36898243 Eh
Zero-point correction 0.319593 Eh
Thermal correction to Energy 0.340709 Eh
Thermal correction to Enthalpy 0.341653 Eh
Thermal correction to Gibbs Free Energy 0.268275 Eh
Sum of electronic and zero-point Energies -1185.049390 Eh
Sum of electronic and thermal Energies -1185.028273 Eh
Sum of electronic and thermal Enthalpies -1185.027329 Eh
Sum of electronic and thermal Free Energies -1185.100708 Eh

Spin

S^2

S**2 before annihilation = 2.0339

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3516 2.6426 -1.1636 3.7239

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8564 -130.3286 -147.3187 -25.2006 -12.7022 0.7748

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