GENERAL INFO

Title: penflufen_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423911
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24FN3O
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: -1040.05801457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8268 -4.3705 -4.7891 6.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2336 -137.1589 -140.9506 7.3416 10.3269 0.7281

JOB |

Energies

Energy Value Units
SCF Done: -1040.05801457 Eh
Zero-point correction 0.395046 Eh
Thermal correction to Energy 0.418593 Eh
Thermal correction to Enthalpy 0.419537 Eh
Thermal correction to Gibbs Free Energy 0.340890 Eh
Sum of electronic and zero-point Energies -1039.662968 Eh
Sum of electronic and thermal Energies -1039.639422 Eh
Sum of electronic and thermal Enthalpies -1039.638478 Eh
Sum of electronic and thermal Free Energies -1039.717124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8268 -4.3704 -4.7891 6.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2336 -137.1589 -140.9506 7.3416 10.3269 0.7281

JOB |

Energies

Energy Value Units
SCF Done: -1040.05801457 Eh

Energy Value Units
HF -1040.0580146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8268 -4.3705 -4.7891 6.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2336 -137.1589 -140.9506 7.3416 10.3269 0.7281

JOB |

Energies

Energy Value Units
SCF Done: -1040.05801457 Eh

Energy Value Units
HF -1040.0580146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8268 -4.3705 -4.7891 6.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2336 -137.1589 -140.9506 7.3416 10.3269 0.7281

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.12681625 Eh

Energy Value Units
HF -1040.1268163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8643 -4.3741 -4.8008 6.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4771 -137.0828 -140.5041 7.1924 10.2999 0.6854

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