GENERAL INFO

Title: fenquinotrione_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377635
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H17ClN2O5
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: -1794.87912656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5678 -2.7807 2.0291 4.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8419 -167.5931 -182.3685 -26.8152 22.5165 -0.0735

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Energies

Energy Value Units
SCF Done: -1794.87912656 Eh
Zero-point correction 0.351907 Eh
Thermal correction to Energy 0.377243 Eh
Thermal correction to Enthalpy 0.378187 Eh
Thermal correction to Gibbs Free Energy 0.293745 Eh
Sum of electronic and zero-point Energies -1794.527220 Eh
Sum of electronic and thermal Energies -1794.501883 Eh
Sum of electronic and thermal Enthalpies -1794.500939 Eh
Sum of electronic and thermal Free Energies -1794.585381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5678 -2.7807 2.0291 4.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8420 -167.5932 -182.3685 -26.8152 22.5165 -0.0735

JOB |

Energies

Energy Value Units
SCF Done: -1794.87912656 Eh

Energy Value Units
HF -1794.8791266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5678 -2.7807 2.0291 4.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8419 -167.5931 -182.3685 -26.8152 22.5165 -0.0735

JOB |

Energies

Energy Value Units
SCF Done: -1794.87912656 Eh

Energy Value Units
HF -1794.8791266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5678 -2.7807 2.0291 4.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8419 -167.5931 -182.3685 -26.8152 22.5165 -0.0735

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1794.97582640 Eh

Energy Value Units
HF -1794.9758264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4618 -2.8697 2.0504 4.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3761 -167.3292 -181.7967 -26.3943 21.5830 -0.2907

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