GENERAL INFO

Title: Cyphenothrin_RR_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452548
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C24H25NO3
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: -1210.38528231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9667 3.7654 -2.2125 5.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1357 -162.8764 -178.8705 -3.7834 -9.1631 16.3342

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Energies

Energy Value Units
SCF Done: -1210.38528231 Eh
Zero-point correction 0.431459 Eh
Thermal correction to Energy 0.458925 Eh
Thermal correction to Enthalpy 0.459870 Eh
Thermal correction to Gibbs Free Energy 0.369646 Eh
Sum of electronic and zero-point Energies -1209.953823 Eh
Sum of electronic and thermal Energies -1209.926357 Eh
Sum of electronic and thermal Enthalpies -1209.925413 Eh
Sum of electronic and thermal Free Energies -1210.015637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9667 3.7654 -2.2125 5.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1357 -162.8764 -178.8705 -3.7834 -9.1631 16.3342

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Energies

Energy Value Units
SCF Done: -1210.38528231 Eh

Energy Value Units
HF -1210.3852823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9667 3.7654 -2.2125 5.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1357 -162.8764 -178.8705 -3.7834 -9.1631 16.3342

JOB |

Energies

Energy Value Units
SCF Done: -1210.38528231 Eh

Energy Value Units
HF -1210.3852823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9667 3.7654 -2.2125 5.2797

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1357 -162.8764 -178.8705 -3.7834 -9.1631 16.3342

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1210.46861919 Eh

Energy Value Units
HF -1210.4686192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8942 3.8163 -2.2581 5.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7231 -163.1603 -178.5825 -3.2109 -9.3669 16.0124

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