GENERAL INFO

Title: Acynonapyr_CONF496_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348724
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: -1865.02886804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1438 -5.1936 2.6198 5.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.4103 -176.4515 -204.9382 23.6652 -0.4494 0.4313

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Energies

Energy Value Units
SCF Done: -1865.02886804 Eh
Zero-point correction 0.477732 Eh
Thermal correction to Energy 0.509122 Eh
Thermal correction to Enthalpy 0.510066 Eh
Thermal correction to Gibbs Free Energy 0.409073 Eh
Sum of electronic and zero-point Energies -1864.551136 Eh
Sum of electronic and thermal Energies -1864.519747 Eh
Sum of electronic and thermal Enthalpies -1864.518802 Eh
Sum of electronic and thermal Free Energies -1864.619795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1438 -5.1936 2.6198 5.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.4103 -176.4515 -204.9382 23.6652 -0.4494 0.4313

JOB |

Energies

Energy Value Units
SCF Done: -1865.02886804 Eh

Energy Value Units
HF -1865.028868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1438 -5.1936 2.6198 5.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.4103 -176.4515 -204.9382 23.6652 -0.4494 0.4313

JOB |

Energies

Energy Value Units
SCF Done: -1865.02886804 Eh

Energy Value Units
HF -1865.028868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1438 -5.1936 2.6198 5.9283

Quadrupole moment

XX YY ZZ XY XZ YZ
-277.4103 -176.4515 -204.9382 23.6652 -0.4494 0.4313

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1865.14987480 Eh

Energy Value Units
HF -1865.1498748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1987 -5.0014 2.6180 5.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.5601 -176.2631 -203.9928 23.4084 -0.3182 0.4652

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