GENERAL INFO

Title: Cyphenothrin_RR_CONF329_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452550
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: -1210.38612228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0506 3.1686 -2.6253 4.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8994 -153.9238 -183.0169 -5.4368 8.8018 12.6924

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Energies

Energy Value Units
SCF Done: -1210.38612228 Eh
Zero-point correction 0.431654 Eh
Thermal correction to Energy 0.458955 Eh
Thermal correction to Enthalpy 0.459899 Eh
Thermal correction to Gibbs Free Energy 0.371363 Eh
Sum of electronic and zero-point Energies -1209.954469 Eh
Sum of electronic and thermal Energies -1209.927167 Eh
Sum of electronic and thermal Enthalpies -1209.926223 Eh
Sum of electronic and thermal Free Energies -1210.014759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0506 3.1686 -2.6253 4.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8994 -153.9238 -183.0169 -5.4367 8.8018 12.6924

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Energies

Energy Value Units
SCF Done: -1210.38612228 Eh

Energy Value Units
HF -1210.3861223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0506 3.1686 -2.6253 4.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8994 -153.9238 -183.0169 -5.4367 8.8018 12.6924

JOB |

Energies

Energy Value Units
SCF Done: -1210.38612228 Eh

Energy Value Units
HF -1210.3861223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0506 3.1686 -2.6253 4.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8994 -153.9238 -183.0169 -5.4367 8.8018 12.6924

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1210.46932541 Eh

Energy Value Units
HF -1210.4693254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0759 3.1348 -2.5232 4.5280

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8144 -154.0117 -182.6607 -6.0435 8.9004 12.5500

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