GENERAL INFO

Title: norflurazon_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278159
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

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Energies

Energy Value Units
SCF Done: -1462.24771296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6733 -7.4977 1.8148 11.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1387 -122.4995 -123.2667 -1.4739 16.5735 7.8441

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Energies

Energy Value Units
SCF Done: -1462.24771296 Eh
Zero-point correction 0.200471 Eh
Thermal correction to Energy 0.218197 Eh
Thermal correction to Enthalpy 0.219141 Eh
Thermal correction to Gibbs Free Energy 0.151987 Eh
Sum of electronic and zero-point Energies -1462.047242 Eh
Sum of electronic and thermal Energies -1462.029516 Eh
Sum of electronic and thermal Enthalpies -1462.028571 Eh
Sum of electronic and thermal Free Energies -1462.095726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6733 -7.4977 1.8148 11.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1387 -122.4995 -123.2667 -1.4739 16.5735 7.8441

JOB |

Energies

Energy Value Units
SCF Done: -1462.24771296 Eh

Energy Value Units
HF -1462.247713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6733 -7.4977 1.8148 11.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1387 -122.4995 -123.2667 -1.4739 16.5735 7.8441

JOB |

Energies

Energy Value Units
SCF Done: -1462.24771296 Eh

Energy Value Units
HF -1462.247713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6733 -7.4977 1.8148 11.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1387 -122.4995 -123.2667 -1.4739 16.5735 7.8441

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1462.32081257 Eh

Energy Value Units
HF -1462.3208126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5451 -7.3413 1.8396 11.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9298 -122.1103 -122.5842 -1.7548 16.2397 7.7031

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