GENERAL INFO

Title: 39-Mes-CsOCPhCH2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120692
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C17H19CsO
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: -753.806554160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3190 0.1628 -1.3223 11.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3200 -130.2238 -125.9448 22.4682 0.2053 0.2881

JOB |

Energies

Energy Value Units
SCF Done: -753.806554160 Eh
Zero-point correction 0.309525 Eh
Thermal correction to Energy 0.344671 Eh
Thermal correction to Enthalpy 0.345948 Eh
Thermal correction to Gibbs Free Energy 0.228245 Eh
Sum of electronic and zero-point Energies -753.497029 Eh
Sum of electronic and thermal Energies -753.461883 Eh
Sum of electronic and thermal Enthalpies -753.460606 Eh
Sum of electronic and thermal Free Energies -753.578309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3190 0.1628 -1.3223 11.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3200 -130.2238 -125.9448 22.4683 0.2053 0.2881

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