GENERAL INFO

Title: Acynonapyr_CONF126_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348725
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: -1865.02731139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3024 -0.7981 0.7543 1.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.8155 -179.5446 -202.1668 -7.6578 -6.2516 -4.5297

JOB |

Energies

Energy Value Units
SCF Done: -1865.02731139 Eh
Zero-point correction 0.477423 Eh
Thermal correction to Energy 0.508881 Eh
Thermal correction to Enthalpy 0.509825 Eh
Thermal correction to Gibbs Free Energy 0.408469 Eh
Sum of electronic and zero-point Energies -1864.549888 Eh
Sum of electronic and thermal Energies -1864.518430 Eh
Sum of electronic and thermal Enthalpies -1864.517486 Eh
Sum of electronic and thermal Free Energies -1864.618842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3024 -0.7981 0.7543 1.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.8155 -179.5446 -202.1668 -7.6578 -6.2516 -4.5297

JOB |

Energies

Energy Value Units
SCF Done: -1865.02731139 Eh

Energy Value Units
HF -1865.0273114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3024 -0.7981 0.7543 1.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.8155 -179.5446 -202.1668 -7.6578 -6.2516 -4.5297

JOB |

Energies

Energy Value Units
SCF Done: -1865.02731139 Eh

Energy Value Units
HF -1865.0273114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3024 -0.7981 0.7543 1.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.8155 -179.5446 -202.1668 -7.6578 -6.2516 -4.5297

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1865.14819490 Eh

Energy Value Units
HF -1865.1481949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2137 -0.6827 0.7553 1.0403

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.8032 -179.1863 -201.3435 -7.6097 -6.3005 -4.4214

Report data Creative Commons License
This HTML file Creative Commons License