GENERAL INFO

Title: 22-prod-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120671
Program: Gaussian 16 ES64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C15H11F3O
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: -952.430259969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7188 3.9388 0.4664 5.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6301 -104.6178 -107.7414 9.6075 2.3448 -3.6996

JOB |

Energies

Energy Value Units
SCF Done: -952.430259969 Eh
Zero-point correction 0.223976 Eh
Thermal correction to Energy 0.251910 Eh
Thermal correction to Enthalpy 0.253187 Eh
Thermal correction to Gibbs Free Energy 0.153090 Eh
Sum of electronic and zero-point Energies -952.206284 Eh
Sum of electronic and thermal Energies -952.178350 Eh
Sum of electronic and thermal Enthalpies -952.177073 Eh
Sum of electronic and thermal Free Energies -952.277170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7188 3.9388 0.4664 5.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6301 -104.6179 -107.7414 9.6075 2.3448 -3.6996

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