GENERAL INFO

Title: flurochloridone_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358373
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

JOB |

Energies

Energy Value Units
SCF Done: -1813.59479247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1029 0.5273 -2.7117 3.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3641 -144.7793 -124.7902 10.8477 0.9780 8.4082

JOB |

Energies

Energy Value Units
SCF Done: -1813.59479247 Eh
Zero-point correction 0.205859 Eh
Thermal correction to Energy 0.222850 Eh
Thermal correction to Enthalpy 0.223794 Eh
Thermal correction to Gibbs Free Energy 0.157837 Eh
Sum of electronic and zero-point Energies -1813.388933 Eh
Sum of electronic and thermal Energies -1813.371943 Eh
Sum of electronic and thermal Enthalpies -1813.370998 Eh
Sum of electronic and thermal Free Energies -1813.436956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1029 0.5273 -2.7117 3.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3641 -144.7793 -124.7902 10.8477 0.9780 8.4082

JOB |

Energies

Energy Value Units
SCF Done: -1813.59479247 Eh

Energy Value Units
HF -1813.5947925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1029 0.5273 -2.7117 3.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3641 -144.7793 -124.7902 10.8477 0.9780 8.4082

JOB |

Energies

Energy Value Units
SCF Done: -1813.59479247 Eh

Energy Value Units
HF -1813.5947925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1029 0.5273 -2.7117 3.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3641 -144.7793 -124.7902 10.8477 0.9780 8.4082

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1813.66095949 Eh

Energy Value Units
HF -1813.6609595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0765 0.5997 -2.6249 3.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5895 -144.0586 -124.1716 10.5629 0.8461 8.1558

Report data Creative Commons License
This HTML file Creative Commons License