GENERAL INFO

Title: Acynonapyr_CONF776_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348721
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

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Energies

Energy Value Units
SCF Done: -1865.02781251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0509 -0.1851 2.1856 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.2322 -190.5402 -208.0173 12.0112 11.1217 4.6376

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Energies

Energy Value Units
SCF Done: -1865.02781251 Eh
Zero-point correction 0.477678 Eh
Thermal correction to Energy 0.509044 Eh
Thermal correction to Enthalpy 0.509988 Eh
Thermal correction to Gibbs Free Energy 0.409914 Eh
Sum of electronic and zero-point Energies -1864.550135 Eh
Sum of electronic and thermal Energies -1864.518768 Eh
Sum of electronic and thermal Enthalpies -1864.517824 Eh
Sum of electronic and thermal Free Energies -1864.617899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0509 -0.1851 2.1856 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.2322 -190.5402 -208.0173 12.0112 11.1217 4.6376

JOB |

Energies

Energy Value Units
SCF Done: -1865.02781251 Eh

Energy Value Units
HF -1865.0278125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0509 -0.1851 2.1856 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.2322 -190.5402 -208.0173 12.0112 11.1217 4.6376

JOB |

Energies

Energy Value Units
SCF Done: -1865.02781251 Eh

Energy Value Units
HF -1865.0278125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0509 -0.1851 2.1856 3.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.2322 -190.5402 -208.0173 12.0112 11.1217 4.6376

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1865.14882187 Eh

Energy Value Units
HF -1865.1488219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9528 -0.1128 2.2547 2.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.2851 -189.8240 -206.9065 11.9230 11.1357 4.4576

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