GENERAL INFO

Title: Cyphenothrin_RR_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452547
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: -1210.38528205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9632 3.7643 -2.2098 5.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1238 -162.8945 -178.8696 -3.7886 -9.1737 16.3291

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Energies

Energy Value Units
SCF Done: -1210.38528205 Eh
Zero-point correction 0.431463 Eh
Thermal correction to Energy 0.458926 Eh
Thermal correction to Enthalpy 0.459870 Eh
Thermal correction to Gibbs Free Energy 0.369698 Eh
Sum of electronic and zero-point Energies -1209.953819 Eh
Sum of electronic and thermal Energies -1209.926356 Eh
Sum of electronic and thermal Enthalpies -1209.925412 Eh
Sum of electronic and thermal Free Energies -1210.015585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9632 3.7643 -2.2098 5.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1238 -162.8945 -178.8696 -3.7886 -9.1737 16.3291

JOB |

Energies

Energy Value Units
SCF Done: -1210.38528205 Eh

Energy Value Units
HF -1210.385282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9632 3.7643 -2.2098 5.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1238 -162.8945 -178.8696 -3.7886 -9.1737 16.3291

JOB |

Energies

Energy Value Units
SCF Done: -1210.38528205 Eh

Energy Value Units
HF -1210.385282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9632 3.7643 -2.2098 5.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1238 -162.8945 -178.8696 -3.7886 -9.1737 16.3291

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1210.46861926 Eh

Energy Value Units
HF -1210.4686193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8910 3.8151 -2.2556 5.2916

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7136 -163.1783 -178.5810 -3.2160 -9.3771 16.0071

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