GENERAL INFO

Title: 38-Mes-CSHCO3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120690
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C10H13CsO3
Calculation type: Geometry optimization Minimum
Method(s): AsymmetricIEFPCM
Temperature 403.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

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: -634.121511199 Eh

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 -3.9235

JOB |

Energies

Energy Value Units
SCF Done: -634.121511199 Eh
Zero-point correction 0.212203 Eh
Thermal correction to Energy 0.239672 Eh
Thermal correction to Enthalpy 0.240949 Eh
Thermal correction to Gibbs Free Energy 0.140193 Eh
Sum of electronic and zero-point Energies -633.909308 Eh
Sum of electronic and thermal Energies -633.881839 Eh
Sum of electronic and thermal Enthalpies -633.880562 Eh
Sum of electronic and thermal Free Energies -633.981318 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
-115.4691 -93.6647 -93.7540 13.0799 7.2357 -3.9235

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