GENERAL INFO

Title: Cyflumetofen_CONF557_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347826
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: -1584.68387882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6402 2.9885 -2.9769 7.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1399 -154.8742 -198.3683 11.7007 5.4797 -1.5940

JOB |

Energies

Energy Value Units
SCF Done: -1584.68387882 Eh
Zero-point correction 0.436015 Eh
Thermal correction to Energy 0.467185 Eh
Thermal correction to Enthalpy 0.468129 Eh
Thermal correction to Gibbs Free Energy 0.371667 Eh
Sum of electronic and zero-point Energies -1584.247863 Eh
Sum of electronic and thermal Energies -1584.216694 Eh
Sum of electronic and thermal Enthalpies -1584.215749 Eh
Sum of electronic and thermal Free Energies -1584.312212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6402 2.9885 -2.9769 7.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1399 -154.8742 -198.3683 11.7007 5.4797 -1.5940

JOB |

Energies

Energy Value Units
SCF Done: -1584.68387882 Eh

Energy Value Units
HF -1584.6838788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6402 2.9885 -2.9769 7.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1399 -154.8742 -198.3683 11.7007 5.4797 -1.5940

JOB |

Energies

Energy Value Units
SCF Done: -1584.68387882 Eh

Energy Value Units
HF -1584.6838788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6402 2.9885 -2.9769 7.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1399 -154.8742 -198.3683 11.7007 5.4797 -1.5940

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.78777362 Eh

Energy Value Units
HF -1584.7877736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4585 2.9799 -2.8954 6.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0957 -155.4367 -198.0494 11.4187 5.0477 -1.9525

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