GENERAL INFO

Title: product
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97551
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H12ClF3
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 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
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -1185.55194921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2573 0.1312 -0.1173 0.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0975 -99.9503 -91.6143 -5.0787 -1.8060 -3.4393

JOB |

Energies

Energy Value Units
SCF Done: -1185.55194921 Eh
Zero-point correction 0.210132 Eh
Thermal correction to Energy 0.224307 Eh
Thermal correction to Enthalpy 0.225252 Eh
Thermal correction to Gibbs Free Energy 0.165235 Eh
Sum of electronic and zero-point Energies -1185.341817 Eh
Sum of electronic and thermal Energies -1185.327642 Eh
Sum of electronic and thermal Enthalpies -1185.326698 Eh
Sum of electronic and thermal Free Energies -1185.386715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2573 0.1312 -0.1173 0.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0975 -99.9502 -91.6143 -5.0787 -1.8060 -3.4393

Report data Creative Commons License
This HTML file Creative Commons License