GENERAL INFO

Title: product
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97565
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H12BrF3
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 DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -3299.35564553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3979 0.0492 -0.2031 0.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5756 -106.0376 -98.1904 -3.8925 -1.3477 -3.2926

JOB |

Energies

Energy Value Units
SCF Done: -3299.35564553 Eh
Zero-point correction 0.209748 Eh
Thermal correction to Energy 0.224098 Eh
Thermal correction to Enthalpy 0.225042 Eh
Thermal correction to Gibbs Free Energy 0.164370 Eh
Sum of electronic and zero-point Energies -3299.145898 Eh
Sum of electronic and thermal Energies -3299.131548 Eh
Sum of electronic and thermal Enthalpies -3299.130603 Eh
Sum of electronic and thermal Free Energies -3299.191275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3979 0.0492 -0.2031 0.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5756 -106.0376 -98.1904 -3.8925 -1.3476 -3.2926

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