GENERAL INFO

Title: TS(2Aendo)-ost
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3573
Program: Gaussian 16 ES64L-G16RevA.03
Author: vila, jordi
Formula: C30H40O8
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
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 Generic
Eps= 7.790000
Eps(inf)= 1.408500

JOB |

Energies

Energy Value Units
SCF Done: -1769.71978683 Eh
Zero-point correction 0.649340 Eh
Thermal correction to Energy 0.686750 Eh
Thermal correction to Enthalpy 0.687695 Eh
Thermal correction to Gibbs Free Energy 0.580045 Eh
Sum of electronic and zero-point Energies -1769.070446 Eh
Sum of electronic and thermal Energies -1769.033036 Eh
Sum of electronic and thermal Enthalpies -1769.032092 Eh
Sum of electronic and thermal Free Energies -1769.139741 Eh

Spin

S^2

S**2 before annihilation = 2.0543

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6073 2.5313 -4.6024 5.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.9898 -213.8347 -209.9243 5.6545 -0.0587 -5.8428

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