GENERAL INFO

Title: Flubendiamide_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348183
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: -2409.28884287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7460 3.7737 2.9213 6.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0332 -247.9398 -252.2941 4.3911 -3.6456 -31.8829

JOB |

Energies

Energy Value Units
SCF Done: -2409.28884287 Eh
Zero-point correction 0.430823 Eh
Thermal correction to Energy 0.468201 Eh
Thermal correction to Enthalpy 0.469145 Eh
Thermal correction to Gibbs Free Energy 0.359282 Eh
Sum of electronic and zero-point Energies -2408.858020 Eh
Sum of electronic and thermal Energies -2408.820642 Eh
Sum of electronic and thermal Enthalpies -2408.819698 Eh
Sum of electronic and thermal Free Energies -2408.929561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7460 3.7737 2.9213 6.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0332 -247.9397 -252.2941 4.3911 -3.6456 -31.8829

JOB |

Energies

Energy Value Units
SCF Done: -2409.28884287 Eh

Energy Value Units
HF -2409.2888429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7460 3.7737 2.9213 6.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0332 -247.9397 -252.2941 4.3911 -3.6456 -31.8829

JOB |

Energies

Energy Value Units
SCF Done: -2409.28884287 Eh

Energy Value Units
HF -2409.2888429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7460 3.7737 2.9213 6.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.0332 -247.9397 -252.2941 4.3911 -3.6456 -31.8829

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2409.46673114 Eh

Energy Value Units
HF -2409.4667311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6096 3.8120 3.0468 6.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.5157 -246.3488 -250.5378 3.9821 -3.8737 -30.8197

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