GENERAL INFO

Title: norflurazon_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358345
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H9ClF3N3O
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: -1462.24789678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8271 7.4874 1.9297 11.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9393 -122.6597 -122.8378 1.4412 15.6879 -8.0155

JOB |

Energies

Energy Value Units
SCF Done: -1462.24789678 Eh
Zero-point correction 0.200515 Eh
Thermal correction to Energy 0.218209 Eh
Thermal correction to Enthalpy 0.219153 Eh
Thermal correction to Gibbs Free Energy 0.152299 Eh
Sum of electronic and zero-point Energies -1462.047382 Eh
Sum of electronic and thermal Energies -1462.029688 Eh
Sum of electronic and thermal Enthalpies -1462.028743 Eh
Sum of electronic and thermal Free Energies -1462.095598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8271 7.4874 1.9297 11.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9393 -122.6597 -122.8378 1.4412 15.6879 -8.0155

JOB |

Energies

Energy Value Units
SCF Done: -1462.24789678 Eh

Energy Value Units
HF -1462.2478968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8271 7.4874 1.9297 11.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9393 -122.6597 -122.8378 1.4412 15.6879 -8.0155

JOB |

Energies

Energy Value Units
SCF Done: -1462.24789678 Eh

Energy Value Units
HF -1462.2478968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8271 7.4874 1.9297 11.7347

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9393 -122.6597 -122.8378 1.4412 15.6879 -8.0155

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1462.32094166 Eh

Energy Value Units
HF -1462.3209417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6877 7.3424 1.9453 11.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6313 -122.2895 -122.1699 1.6781 15.3831 -7.8552

Report data Creative Commons License
This HTML file Creative Commons License