GENERAL INFO

Title: Cyphenothrin_RR_CONF99_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452551
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: -1210.38528206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9639 3.7600 -2.2153 5.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0510 -162.8066 -178.9502 -3.8050 -9.0754 16.3452

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Energies

Energy Value Units
SCF Done: -1210.38528206 Eh
Zero-point correction 0.431418 Eh
Thermal correction to Energy 0.458916 Eh
Thermal correction to Enthalpy 0.459860 Eh
Thermal correction to Gibbs Free Energy 0.369094 Eh
Sum of electronic and zero-point Energies -1209.953864 Eh
Sum of electronic and thermal Energies -1209.926366 Eh
Sum of electronic and thermal Enthalpies -1209.925422 Eh
Sum of electronic and thermal Free Energies -1210.016189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9639 3.7600 -2.2153 5.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0510 -162.8066 -178.9502 -3.8050 -9.0754 16.3452

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Energies

Energy Value Units
SCF Done: -1210.38528206 Eh

Energy Value Units
HF -1210.3852821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9639 3.7600 -2.2153 5.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0510 -162.8066 -178.9502 -3.8050 -9.0754 16.3452

JOB |

Energies

Energy Value Units
SCF Done: -1210.38528206 Eh

Energy Value Units
HF -1210.3852821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9639 3.7600 -2.2153 5.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0510 -162.8066 -178.9502 -3.8050 -9.0754 16.3452

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1210.46862155 Eh

Energy Value Units
HF -1210.4686216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8913 3.8111 -2.2614 5.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6377 -163.0913 -178.6614 -3.2337 -9.2831 16.0232

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