GENERAL INFO

Title: Acynonapyr_CONF502_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348722
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: -1865.02886765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1075 -5.2313 2.7700 6.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.5913 -176.4195 -205.2925 23.3963 0.6251 0.4393

JOB |

Energies

Energy Value Units
SCF Done: -1865.02886765 Eh
Zero-point correction 0.477637 Eh
Thermal correction to Energy 0.509062 Eh
Thermal correction to Enthalpy 0.510006 Eh
Thermal correction to Gibbs Free Energy 0.408759 Eh
Sum of electronic and zero-point Energies -1864.551231 Eh
Sum of electronic and thermal Energies -1864.519805 Eh
Sum of electronic and thermal Enthalpies -1864.518861 Eh
Sum of electronic and thermal Free Energies -1864.620109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1075 -5.2313 2.7700 6.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.5913 -176.4195 -205.2925 23.3963 0.6251 0.4393

JOB |

Energies

Energy Value Units
SCF Done: -1865.02886765 Eh

Energy Value Units
HF -1865.0288677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1075 -5.2313 2.7700 6.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.5913 -176.4195 -205.2925 23.3963 0.6251 0.4393

JOB |

Energies

Energy Value Units
SCF Done: -1865.02886765 Eh

Energy Value Units
HF -1865.0288677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1075 -5.2313 2.7700 6.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-276.5913 -176.4195 -205.2925 23.3963 0.6251 0.4393

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1865.14987546 Eh

Energy Value Units
HF -1865.1498755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1618 -5.0387 2.7670 5.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-274.7408 -176.2309 -204.3395 23.1425 0.7428 0.4735

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