GENERAL INFO

Title: Cyflumetofen_CONF966_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347830
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: -1584.69168674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3912 3.0646 1.6011 4.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7699 -159.5458 -203.0429 14.5723 -6.4926 -2.8162

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Energies

Energy Value Units
SCF Done: -1584.69168675 Eh
Zero-point correction 0.436049 Eh
Thermal correction to Energy 0.467389 Eh
Thermal correction to Enthalpy 0.468334 Eh
Thermal correction to Gibbs Free Energy 0.370529 Eh
Sum of electronic and zero-point Energies -1584.255638 Eh
Sum of electronic and thermal Energies -1584.224297 Eh
Sum of electronic and thermal Enthalpies -1584.223353 Eh
Sum of electronic and thermal Free Energies -1584.321158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3912 3.0646 1.6011 4.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7699 -159.5458 -203.0429 14.5723 -6.4926 -2.8162

JOB |

Energies

Energy Value Units
SCF Done: -1584.69168675 Eh

Energy Value Units
HF -1584.6916867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3912 3.0646 1.6011 4.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7699 -159.5458 -203.0429 14.5723 -6.4926 -2.8162

JOB |

Energies

Energy Value Units
SCF Done: -1584.69168674 Eh

Energy Value Units
HF -1584.6916867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3912 3.0646 1.6011 4.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7699 -159.5458 -203.0429 14.5723 -6.4926 -2.8162

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.79615609 Eh

Energy Value Units
HF -1584.7961561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3165 3.0492 1.4310 4.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7203 -159.9404 -202.5143 14.0887 -6.0427 -2.7316

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