GENERAL INFO

Title: 10-prod-4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/120659
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: -952.421634218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9167 -1.9360 -2.3689 4.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8235 -106.5536 -99.1455 12.0641 -1.1149 0.6490

JOB |

Energies

Energy Value Units
SCF Done: -952.421634218 Eh
Zero-point correction 0.225108 Eh
Thermal correction to Energy 0.252328 Eh
Thermal correction to Enthalpy 0.253605 Eh
Thermal correction to Gibbs Free Energy 0.155439 Eh
Sum of electronic and zero-point Energies -952.196526 Eh
Sum of electronic and thermal Energies -952.169306 Eh
Sum of electronic and thermal Enthalpies -952.168030 Eh
Sum of electronic and thermal Free Energies -952.266195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9167 -1.9360 -2.3689 4.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8235 -106.5536 -99.1454 12.0641 -1.1149 0.6490

Report data Creative Commons License
This HTML file Creative Commons License