GENERAL INFO

Title: Cyflumetofen_CONF541_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347828
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1584.68387859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6395 2.9891 -2.9772 7.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1442 -154.8671 -198.3694 11.6991 5.4822 -1.5937

JOB |

Energies

Energy Value Units
SCF Done: -1584.68387859 Eh
Zero-point correction 0.436018 Eh
Thermal correction to Energy 0.467186 Eh
Thermal correction to Enthalpy 0.468130 Eh
Thermal correction to Gibbs Free Energy 0.371680 Eh
Sum of electronic and zero-point Energies -1584.247861 Eh
Sum of electronic and thermal Energies -1584.216693 Eh
Sum of electronic and thermal Enthalpies -1584.215748 Eh
Sum of electronic and thermal Free Energies -1584.312198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6395 2.9891 -2.9772 7.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1442 -154.8671 -198.3694 11.6991 5.4822 -1.5937

JOB |

Energies

Energy Value Units
SCF Done: -1584.68387859 Eh

Energy Value Units
HF -1584.6838786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6395 2.9891 -2.9772 7.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1442 -154.8671 -198.3694 11.6991 5.4822 -1.5937

JOB |

Energies

Energy Value Units
SCF Done: -1584.68387859 Eh

Energy Value Units
HF -1584.6838786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6395 2.9891 -2.9772 7.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1442 -154.8671 -198.3694 11.6991 5.4822 -1.5937

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.78777324 Eh

Energy Value Units
HF -1584.7877732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4578 2.9805 -2.8957 6.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.1001 -155.4296 -198.0504 11.4172 5.0501 -1.9521

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