GENERAL INFO

Title: inpyrfluxam_CONF84_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424106
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H21F2N3O
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: -1138.12824881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1260 11.5937 2.2220 12.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8327 -130.7086 -148.7221 -25.1390 -5.4319 -1.6610

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Energies

Energy Value Units
SCF Done: -1138.12824881 Eh
Zero-point correction 0.366634 Eh
Thermal correction to Energy 0.389285 Eh
Thermal correction to Enthalpy 0.390230 Eh
Thermal correction to Gibbs Free Energy 0.314205 Eh
Sum of electronic and zero-point Energies -1137.761615 Eh
Sum of electronic and thermal Energies -1137.738963 Eh
Sum of electronic and thermal Enthalpies -1137.738019 Eh
Sum of electronic and thermal Free Energies -1137.814044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1260 11.5937 2.2220 12.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8327 -130.7086 -148.7221 -25.1390 -5.4319 -1.6610

JOB |

Energies

Energy Value Units
SCF Done: -1138.12824881 Eh

Energy Value Units
HF -1138.1282488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1260 11.5937 2.2220 12.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8327 -130.7086 -148.7221 -25.1390 -5.4319 -1.6610

JOB |

Energies

Energy Value Units
SCF Done: -1138.12824881 Eh

Energy Value Units
HF -1138.1282488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1260 11.5937 2.2220 12.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8327 -130.7086 -148.7221 -25.1390 -5.4319 -1.6610

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1138.20177116 Eh

Energy Value Units
HF -1138.2017712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0832 11.4189 2.1877 12.0284

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1601 -130.6211 -148.0483 -24.4719 -5.2442 -1.6279

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