GENERAL INFO

Title: Flubendiamide_CONF70_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348177
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: -2409.28620521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7514 4.3801 3.4895 7.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8458 -250.4080 -253.7840 4.4418 -4.5474 -35.0550

JOB |

Energies

Energy Value Units
SCF Done: -2409.28620521 Eh
Zero-point correction 0.430533 Eh
Thermal correction to Energy 0.467976 Eh
Thermal correction to Enthalpy 0.468920 Eh
Thermal correction to Gibbs Free Energy 0.358278 Eh
Sum of electronic and zero-point Energies -2408.855672 Eh
Sum of electronic and thermal Energies -2408.818230 Eh
Sum of electronic and thermal Enthalpies -2408.817285 Eh
Sum of electronic and thermal Free Energies -2408.927927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7514 4.3801 3.4895 7.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8458 -250.4080 -253.7840 4.4418 -4.5474 -35.0550

JOB |

Energies

Energy Value Units
SCF Done: -2409.28620521 Eh

Energy Value Units
HF -2409.2862052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7514 4.3801 3.4895 7.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8458 -250.4080 -253.7840 4.4418 -4.5474 -35.0550

JOB |

Energies

Energy Value Units
SCF Done: -2409.28620521 Eh

Energy Value Units
HF -2409.2862052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7514 4.3801 3.4895 7.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8458 -250.4080 -253.7840 4.4418 -4.5474 -35.0550

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2409.46312821 Eh

Energy Value Units
HF -2409.4631282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6290 4.4392 3.6550 7.3820

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.4056 -248.7769 -251.9902 3.9702 -4.8486 -33.9812

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