GENERAL INFO

Title: flurochloridone_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358366
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: -1813.58775786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1286 -3.1237 -4.3695 5.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0881 -130.4575 -126.1280 16.5311 1.8199 -6.8323

JOB |

Energies

Energy Value Units
SCF Done: -1813.58775786 Eh
Zero-point correction 0.205806 Eh
Thermal correction to Energy 0.222817 Eh
Thermal correction to Enthalpy 0.223761 Eh
Thermal correction to Gibbs Free Energy 0.157319 Eh
Sum of electronic and zero-point Energies -1813.381952 Eh
Sum of electronic and thermal Energies -1813.364941 Eh
Sum of electronic and thermal Enthalpies -1813.363997 Eh
Sum of electronic and thermal Free Energies -1813.430438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1286 -3.1237 -4.3695 5.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0881 -130.4575 -126.1280 16.5311 1.8199 -6.8323

JOB |

Energies

Energy Value Units
SCF Done: -1813.58775786 Eh

Energy Value Units
HF -1813.5877579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1286 -3.1237 -4.3695 5.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0881 -130.4575 -126.1280 16.5311 1.8199 -6.8323

JOB |

Energies

Energy Value Units
SCF Done: -1813.58775786 Eh

Energy Value Units
HF -1813.5877579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1286 -3.1237 -4.3695 5.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0881 -130.4575 -126.1280 16.5311 1.8199 -6.8323

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1813.65369367 Eh

Energy Value Units
HF -1813.6536937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1087 -3.1762 -4.2828 5.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9942 -130.0156 -125.4428 16.1336 1.8614 -6.6853

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