GENERAL INFO

Title: fenquinotrione_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/377634
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: -1794.87916454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6650 -2.7971 1.9368 5.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1120 -168.6217 -181.6392 26.4676 -23.1894 0.0047

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Energies

Energy Value Units
SCF Done: -1794.87916454 Eh
Zero-point correction 0.351956 Eh
Thermal correction to Energy 0.377269 Eh
Thermal correction to Enthalpy 0.378213 Eh
Thermal correction to Gibbs Free Energy 0.294169 Eh
Sum of electronic and zero-point Energies -1794.527209 Eh
Sum of electronic and thermal Energies -1794.501896 Eh
Sum of electronic and thermal Enthalpies -1794.500952 Eh
Sum of electronic and thermal Free Energies -1794.584996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6650 -2.7971 1.9368 5.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1120 -168.6217 -181.6392 26.4676 -23.1894 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1794.87916454 Eh

Energy Value Units
HF -1794.8791645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6650 -2.7971 1.9368 5.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1120 -168.6217 -181.6392 26.4676 -23.1894 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1794.87916454 Eh

Energy Value Units
HF -1794.8791645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6650 -2.7971 1.9368 5.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1120 -168.6217 -181.6392 26.4676 -23.1894 0.0047

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1794.97585282 Eh

Energy Value Units
HF -1794.9758528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5731 -2.9010 1.9505 4.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7608 -168.2597 -181.1102 26.0688 -22.2167 -0.2147

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