GENERAL INFO

Title: flurochloridone_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358368
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: -1813.58737088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0986 0.9280 -3.0763 3.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0647 -146.6513 -124.5262 10.9541 1.1217 9.3324

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Energies

Energy Value Units
SCF Done: -1813.58737088 Eh
Zero-point correction 0.205786 Eh
Thermal correction to Energy 0.222797 Eh
Thermal correction to Enthalpy 0.223741 Eh
Thermal correction to Gibbs Free Energy 0.157785 Eh
Sum of electronic and zero-point Energies -1813.381585 Eh
Sum of electronic and thermal Energies -1813.364574 Eh
Sum of electronic and thermal Enthalpies -1813.363630 Eh
Sum of electronic and thermal Free Energies -1813.429586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0986 0.9280 -3.0763 3.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0647 -146.6513 -124.5262 10.9541 1.1217 9.3324

JOB |

Energies

Energy Value Units
SCF Done: -1813.58737088 Eh

Energy Value Units
HF -1813.5873709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0986 0.9280 -3.0763 3.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0647 -146.6513 -124.5262 10.9541 1.1217 9.3324

JOB |

Energies

Energy Value Units
SCF Done: -1813.58737088 Eh

Energy Value Units
HF -1813.5873709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0986 0.9280 -3.0763 3.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0647 -146.6513 -124.5262 10.9541 1.1217 9.3324

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1813.65332385 Eh

Energy Value Units
HF -1813.6533239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0773 0.9995 -2.9964 3.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2923 -145.9807 -123.9090 10.6865 0.9894 9.1109

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