GENERAL INFO

Title: norflurazon_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358346
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: -1462.24804464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7052 5.1198 -3.6954 9.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4204 -120.5850 -122.6876 33.6303 0.5629 7.7966

JOB |

Energies

Energy Value Units
SCF Done: -1462.24804464 Eh
Zero-point correction 0.200728 Eh
Thermal correction to Energy 0.218304 Eh
Thermal correction to Enthalpy 0.219248 Eh
Thermal correction to Gibbs Free Energy 0.153299 Eh
Sum of electronic and zero-point Energies -1462.047317 Eh
Sum of electronic and thermal Energies -1462.029741 Eh
Sum of electronic and thermal Enthalpies -1462.028796 Eh
Sum of electronic and thermal Free Energies -1462.094746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7052 5.1198 -3.6954 9.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4204 -120.5850 -122.6876 33.6303 0.5629 7.7966

JOB |

Energies

Energy Value Units
SCF Done: -1462.24804464 Eh

Energy Value Units
HF -1462.2480446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7052 5.1198 -3.6954 9.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4204 -120.5850 -122.6876 33.6303 0.5629 7.7966

JOB |

Energies

Energy Value Units
SCF Done: -1462.24804464 Eh

Energy Value Units
HF -1462.2480446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7052 5.1198 -3.6954 9.2102

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4204 -120.5850 -122.6876 33.6303 0.5629 7.7966

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1462.32107756 Eh

Energy Value Units
HF -1462.3210776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5897 5.1237 -3.6072 9.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0252 -120.1528 -122.0408 33.1038 0.3634 7.6402

Report data Creative Commons License
This HTML file Creative Commons License