GENERAL INFO

Title: penflufen_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423912
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: -1040.05801447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8263 -4.3700 -4.7894 6.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2349 -137.1557 -140.9515 7.3443 10.3255 0.7280

JOB |

Energies

Energy Value Units
SCF Done: -1040.05801447 Eh
Zero-point correction 0.395043 Eh
Thermal correction to Energy 0.418591 Eh
Thermal correction to Enthalpy 0.419535 Eh
Thermal correction to Gibbs Free Energy 0.340850 Eh
Sum of electronic and zero-point Energies -1039.662972 Eh
Sum of electronic and thermal Energies -1039.639423 Eh
Sum of electronic and thermal Enthalpies -1039.638479 Eh
Sum of electronic and thermal Free Energies -1039.717164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8263 -4.3700 -4.7894 6.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2349 -137.1557 -140.9515 7.3443 10.3255 0.7280

JOB |

Energies

Energy Value Units
SCF Done: -1040.05801447 Eh

Energy Value Units
HF -1040.0580145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8263 -4.3700 -4.7894 6.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2349 -137.1557 -140.9515 7.3443 10.3255 0.7280

JOB |

Energies

Energy Value Units
SCF Done: -1040.05801447 Eh

Energy Value Units
HF -1040.0580145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8263 -4.3700 -4.7894 6.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2349 -137.1557 -140.9515 7.3443 10.3255 0.7280

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1040.12681602 Eh

Energy Value Units
HF -1040.126816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8638 -4.3737 -4.8011 6.5518

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4783 -137.0797 -140.5051 7.1952 10.2984 0.6853

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