GENERAL INFO

Title: flurochloridone_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358372
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H10Cl2F3NO
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1813.59477708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1817 0.6439 -2.9327 3.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5673 -144.3135 -125.1305 9.9887 1.9588 8.4047

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Energies

Energy Value Units
SCF Done: -1813.59477708 Eh
Zero-point correction 0.205891 Eh
Thermal correction to Energy 0.222876 Eh
Thermal correction to Enthalpy 0.223820 Eh
Thermal correction to Gibbs Free Energy 0.157954 Eh
Sum of electronic and zero-point Energies -1813.388886 Eh
Sum of electronic and thermal Energies -1813.371901 Eh
Sum of electronic and thermal Enthalpies -1813.370957 Eh
Sum of electronic and thermal Free Energies -1813.436823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1817 0.6439 -2.9327 3.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5673 -144.3135 -125.1305 9.9887 1.9588 8.4047

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Energies

Energy Value Units
SCF Done: -1813.59477708 Eh

Energy Value Units
HF -1813.5947771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1817 0.6439 -2.9327 3.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5673 -144.3135 -125.1305 9.9887 1.9588 8.4047

JOB |

Energies

Energy Value Units
SCF Done: -1813.59477708 Eh

Energy Value Units
HF -1813.5947771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1817 0.6439 -2.9327 3.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5673 -144.3135 -125.1305 9.9887 1.9588 8.4047

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1813.66093196 Eh

Energy Value Units
HF -1813.660932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1523 0.7118 -2.8441 3.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7767 -143.6057 -124.5112 9.7263 1.8212 8.1470

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