GENERAL INFO

Title: Flubendiamide_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348184
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2409.28883347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7644 3.7178 2.9644 6.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9421 -247.4678 -252.8677 -4.2219 3.8023 -31.7537

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Energies

Energy Value Units
SCF Done: -2409.28883347 Eh
Zero-point correction 0.430916 Eh
Thermal correction to Energy 0.468226 Eh
Thermal correction to Enthalpy 0.469170 Eh
Thermal correction to Gibbs Free Energy 0.359854 Eh
Sum of electronic and zero-point Energies -2408.857917 Eh
Sum of electronic and thermal Energies -2408.820607 Eh
Sum of electronic and thermal Enthalpies -2408.819663 Eh
Sum of electronic and thermal Free Energies -2408.928979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7644 3.7178 2.9644 6.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9421 -247.4678 -252.8677 -4.2219 3.8023 -31.7537

JOB |

Energies

Energy Value Units
SCF Done: -2409.28883347 Eh

Energy Value Units
HF -2409.2888335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7644 3.7178 2.9644 6.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9421 -247.4678 -252.8677 -4.2219 3.8023 -31.7537

JOB |

Energies

Energy Value Units
SCF Done: -2409.28883347 Eh

Energy Value Units
HF -2409.2888335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7644 3.7178 2.9644 6.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9421 -247.4678 -252.8677 -4.2219 3.8023 -31.7537

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2409.46673189 Eh

Energy Value Units
HF -2409.4667319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6253 3.7560 3.0887 6.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.4309 -245.8909 -251.0900 -3.8315 4.0290 -30.6901

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