GENERAL INFO

Title: TS(2Aexo)-ost
Browse item: https://iochem.udg.edu:8443/browse/handle/100/3574
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: -1769.72033707 Eh
Zero-point correction 0.649593 Eh
Thermal correction to Energy 0.686983 Eh
Thermal correction to Enthalpy 0.687927 Eh
Thermal correction to Gibbs Free Energy 0.580903 Eh
Sum of electronic and zero-point Energies -1769.070744 Eh
Sum of electronic and thermal Energies -1769.033355 Eh
Sum of electronic and thermal Enthalpies -1769.032410 Eh
Sum of electronic and thermal Free Energies -1769.139434 Eh

Spin

S^2

S**2 before annihilation = 2.0554

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4437 -1.9857 -2.2682 8.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.3092 -207.5166 -219.8587 0.2781 4.5201 11.7513

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