GENERAL INFO

Title: flurochloridone_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358367
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: -1813.58787804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2682 9.9278 -1.6759 10.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1923 -119.3369 -126.7136 -0.6500 -5.5010 7.1570

JOB |

Energies

Energy Value Units
SCF Done: -1813.58787804 Eh
Zero-point correction 0.205912 Eh
Thermal correction to Energy 0.222856 Eh
Thermal correction to Enthalpy 0.223800 Eh
Thermal correction to Gibbs Free Energy 0.157911 Eh
Sum of electronic and zero-point Energies -1813.381966 Eh
Sum of electronic and thermal Energies -1813.365022 Eh
Sum of electronic and thermal Enthalpies -1813.364078 Eh
Sum of electronic and thermal Free Energies -1813.429967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2682 9.9278 -1.6759 10.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1923 -119.3369 -126.7136 -0.6500 -5.5010 7.1570

JOB |

Energies

Energy Value Units
SCF Done: -1813.58787804 Eh

Energy Value Units
HF -1813.587878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2682 9.9278 -1.6759 10.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1923 -119.3369 -126.7136 -0.6500 -5.5010 7.1570

JOB |

Energies

Energy Value Units
SCF Done: -1813.58787804 Eh

Energy Value Units
HF -1813.587878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2682 9.9278 -1.6759 10.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1923 -119.3369 -126.7136 -0.6500 -5.5010 7.1570

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1813.65377903 Eh

Energy Value Units
HF -1813.653779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2327 9.7466 -1.6759 10.1385

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9434 -119.0830 -126.0248 -0.4978 -5.3475 6.9803

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