GENERAL INFO

Title: Flubendiamide_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348176
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C23H22F7IN2O4S
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: -2409.28607311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8563 4.6401 2.6176 7.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5759 -252.4700 -250.5976 -7.6595 5.7637 -33.9809

JOB |

Energies

Energy Value Units
SCF Done: -2409.28607311 Eh
Zero-point correction 0.430547 Eh
Thermal correction to Energy 0.467938 Eh
Thermal correction to Enthalpy 0.468882 Eh
Thermal correction to Gibbs Free Energy 0.359365 Eh
Sum of electronic and zero-point Energies -2408.855526 Eh
Sum of electronic and thermal Energies -2408.818135 Eh
Sum of electronic and thermal Enthalpies -2408.817191 Eh
Sum of electronic and thermal Free Energies -2408.926708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8563 4.6401 2.6176 7.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5759 -252.4700 -250.5976 -7.6595 5.7637 -33.9809

JOB |

Energies

Energy Value Units
SCF Done: -2409.28607311 Eh

Energy Value Units
HF -2409.2860731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8563 4.6401 2.6176 7.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5759 -252.4700 -250.5976 -7.6595 5.7637 -33.9809

JOB |

Energies

Energy Value Units
SCF Done: -2409.28607311 Eh

Energy Value Units
HF -2409.2860731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8563 4.6401 2.6176 7.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.5759 -252.4700 -250.5976 -7.6595 5.7637 -33.9809

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2409.46294057 Eh

Energy Value Units
HF -2409.4629406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7549 4.6994 2.8050 7.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9997 -250.7686 -248.8767 -7.0525 5.8787 -32.9394

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