GENERAL INFO

Title: flurochloridone_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358364
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1813.58772294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8659 -3.3176 -4.5704 5.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8672 -129.7039 -126.2632 15.9155 1.5144 -6.8108

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Energies

Energy Value Units
SCF Done: -1813.58772294 Eh
Zero-point correction 0.205805 Eh
Thermal correction to Energy 0.222798 Eh
Thermal correction to Enthalpy 0.223742 Eh
Thermal correction to Gibbs Free Energy 0.157806 Eh
Sum of electronic and zero-point Energies -1813.381918 Eh
Sum of electronic and thermal Energies -1813.364925 Eh
Sum of electronic and thermal Enthalpies -1813.363981 Eh
Sum of electronic and thermal Free Energies -1813.429917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8659 -3.3176 -4.5704 5.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8672 -129.7039 -126.2632 15.9155 1.5144 -6.8108

JOB |

Energies

Energy Value Units
SCF Done: -1813.58772294 Eh

Energy Value Units
HF -1813.5877229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8659 -3.3176 -4.5704 5.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8672 -129.7039 -126.2632 15.9155 1.5144 -6.8108

JOB |

Energies

Energy Value Units
SCF Done: -1813.58772294 Eh

Energy Value Units
HF -1813.5877229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8659 -3.3176 -4.5704 5.7136

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8672 -129.7039 -126.2632 15.9155 1.5144 -6.8108

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1813.65363462 Eh

Energy Value Units
HF -1813.6536346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8672 -3.3546 -4.4853 5.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6151 -129.3065 -125.5797 15.5642 1.5495 -6.6519

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