GENERAL INFO

Title: Acynonapyr_CONF498_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348723
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H26F6N2O3
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: -1865.02891128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8540 -5.6460 2.1013 6.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.7868 -177.7766 -207.1137 24.2695 8.8086 3.4757

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Energies

Energy Value Units
SCF Done: -1865.02891128 Eh
Zero-point correction 0.477585 Eh
Thermal correction to Energy 0.508115 Eh
Thermal correction to Enthalpy 0.509059 Eh
Thermal correction to Gibbs Free Energy 0.411370 Eh
Sum of electronic and zero-point Energies -1864.551327 Eh
Sum of electronic and thermal Energies -1864.520796 Eh
Sum of electronic and thermal Enthalpies -1864.519852 Eh
Sum of electronic and thermal Free Energies -1864.617541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8540 -5.6460 2.1013 6.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.7868 -177.7766 -207.1137 24.2695 8.8086 3.4757

JOB |

Energies

Energy Value Units
SCF Done: -1865.02891128 Eh

Energy Value Units
HF -1865.0289113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8540 -5.6460 2.1013 6.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.7868 -177.7766 -207.1137 24.2695 8.8086 3.4757

JOB |

Energies

Energy Value Units
SCF Done: -1865.02891128 Eh

Energy Value Units
HF -1865.0289113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8540 -5.6460 2.1013 6.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.7868 -177.7766 -207.1137 24.2695 8.8086 3.4757

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1865.14990164 Eh

Energy Value Units
HF -1865.1499016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9014 -5.4522 2.1645 5.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.9555 -177.5764 -206.0427 23.9816 8.8921 3.3968

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