GENERAL INFO

Title: Cyflumetofen_CONF534_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347833
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H24F3NO4
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: -1584.69244560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3022 2.7259 -2.7811 6.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5413 -157.2088 -198.9646 10.5168 5.0715 -1.2713

JOB |

Energies

Energy Value Units
SCF Done: -1584.69244560 Eh
Zero-point correction 0.436347 Eh
Thermal correction to Energy 0.467461 Eh
Thermal correction to Enthalpy 0.468406 Eh
Thermal correction to Gibbs Free Energy 0.372543 Eh
Sum of electronic and zero-point Energies -1584.256099 Eh
Sum of electronic and thermal Energies -1584.224984 Eh
Sum of electronic and thermal Enthalpies -1584.224040 Eh
Sum of electronic and thermal Free Energies -1584.319902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3022 2.7259 -2.7811 6.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5413 -157.2088 -198.9646 10.5168 5.0715 -1.2713

JOB |

Energies

Energy Value Units
SCF Done: -1584.69244560 Eh

Energy Value Units
HF -1584.6924456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3022 2.7259 -2.7811 6.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5413 -157.2088 -198.9646 10.5168 5.0715 -1.2713

JOB |

Energies

Energy Value Units
SCF Done: -1584.69244560 Eh

Energy Value Units
HF -1584.6924456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3022 2.7259 -2.7811 6.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5413 -157.2088 -198.9646 10.5168 5.0715 -1.2713

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.79694794 Eh

Energy Value Units
HF -1584.7969479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1230 2.7071 -2.7080 6.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5117 -157.7469 -198.6442 10.2295 4.6281 -1.6099

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