GENERAL INFO

Title: Cyflumetofen_CONF808_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347825
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: -1584.68393355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8988 -7.4932 1.4612 11.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2820 -164.5254 -203.6705 -29.6541 5.2598 -9.2977

JOB |

Energies

Energy Value Units
SCF Done: -1584.68393355 Eh
Zero-point correction 0.436221 Eh
Thermal correction to Energy 0.467243 Eh
Thermal correction to Enthalpy 0.468187 Eh
Thermal correction to Gibbs Free Energy 0.372866 Eh
Sum of electronic and zero-point Energies -1584.247713 Eh
Sum of electronic and thermal Energies -1584.216690 Eh
Sum of electronic and thermal Enthalpies -1584.215746 Eh
Sum of electronic and thermal Free Energies -1584.311067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8988 -7.4932 1.4612 11.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2820 -164.5254 -203.6705 -29.6541 5.2598 -9.2977

JOB |

Energies

Energy Value Units
SCF Done: -1584.68393355 Eh

Energy Value Units
HF -1584.6839335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8988 -7.4932 1.4612 11.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2820 -164.5254 -203.6705 -29.6541 5.2598 -9.2977

JOB |

Energies

Energy Value Units
SCF Done: -1584.68393355 Eh

Energy Value Units
HF -1584.6839335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8988 -7.4932 1.4612 11.7248

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2820 -164.5254 -203.6705 -29.6541 5.2598 -9.2977

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1584.78784151 Eh

Energy Value Units
HF -1584.7878415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7189 -7.4215 1.3316 11.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0565 -164.6335 -203.1331 -29.0528 5.0700 -9.2547

Report data Creative Commons License
This HTML file Creative Commons License