GENERAL INFO

Title: 40-Mes-Cs2CO3-PhOMe-HO13-TS-f
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120693
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C27H32Cs2O4
Calculation type: Single point Structure
Method(s): AsymmetricIEFPCM
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Mesitylene
Eps= 2.265000
Eps(inf)= 2.248200

JOB |

Energies

Energy Value Units
SCF Done: -1387.95035908 Eh
Zero-point correction 0.518254 Eh
Thermal correction to Energy 0.582525 Eh
Thermal correction to Enthalpy 0.583802 Eh
Thermal correction to Gibbs Free Energy 0.391912 Eh
Sum of electronic and zero-point Energies -1387.432105 Eh
Sum of electronic and thermal Energies -1387.367834 Eh
Sum of electronic and thermal Enthalpies -1387.366557 Eh
Sum of electronic and thermal Free Energies -1387.558447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6445 2.7393 1.7168 4.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5226 -244.6814 -221.7488 -9.4280 22.0319 7.1750

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