GENERAL INFO

Title: Cyflumetofen_CONF540_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347829
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: -1584.68369314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2382 -4.0549 11.0084 13.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2269 -178.7943 -187.1822 15.6927 -10.0526 10.4994

JOB |

Energies

Energy Value Units
SCF Done: -1584.68369314 Eh
Zero-point correction 0.436104 Eh
Thermal correction to Energy 0.467258 Eh
Thermal correction to Enthalpy 0.468202 Eh
Thermal correction to Gibbs Free Energy 0.372044 Eh
Sum of electronic and zero-point Energies -1584.247589 Eh
Sum of electronic and thermal Energies -1584.216435 Eh
Sum of electronic and thermal Enthalpies -1584.215491 Eh
Sum of electronic and thermal Free Energies -1584.311649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2382 -4.0549 11.0084 13.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2269 -178.7943 -187.1822 15.6927 -10.0526 10.4994

JOB |

Energies

Energy Value Units
SCF Done: -1584.68369314 Eh

Energy Value Units
HF -1584.6836931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2382 -4.0549 11.0084 13.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2269 -178.7943 -187.1822 15.6927 -10.0526 10.4994

JOB |

Energies

Energy Value Units
SCF Done: -1584.68369314 Eh

Energy Value Units
HF -1584.6836931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2382 -4.0549 11.0084 13.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2269 -178.7943 -187.1822 15.6927 -10.0526 10.4994

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.78771895 Eh

Energy Value Units
HF -1584.7877189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1999 -4.1203 10.6930 13.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.4634 -178.6437 -187.1611 15.8621 -10.2831 10.1784

Report data Creative Commons License
This HTML file Creative Commons License