GENERAL INFO

Title: 43-Mes-CSHCO3-D
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120695
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C10H13CsO3
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: -634.121511198 Eh
Zero-point correction 0.208768 Eh
Thermal correction to Energy 0.236534 Eh
Thermal correction to Enthalpy 0.237811 Eh
Thermal correction to Gibbs Free Energy 0.136466 Eh
Sum of electronic and zero-point Energies -633.912744 Eh
Sum of electronic and thermal Energies -633.884977 Eh
Sum of electronic and thermal Enthalpies -633.883700 Eh
Sum of electronic and thermal Free Energies -633.985045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8280 -11.1021 1.7080 13.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4692 -93.6647 -93.7540 13.0799 -7.2357 3.9234

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