GENERAL INFO

Title: Cyphenothrin_RS_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452563
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C24H25NO4
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: -1285.61833766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3575 2.2532 -4.4377 4.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6713 -162.6562 -186.9447 1.6131 13.9952 -8.6302

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Energies

Energy Value Units
SCF Done: -1285.61833766 Eh
Zero-point correction 0.436727 Eh
Thermal correction to Energy 0.464423 Eh
Thermal correction to Enthalpy 0.465367 Eh
Thermal correction to Gibbs Free Energy 0.377094 Eh
Sum of electronic and zero-point Energies -1285.181610 Eh
Sum of electronic and thermal Energies -1285.153915 Eh
Sum of electronic and thermal Enthalpies -1285.152971 Eh
Sum of electronic and thermal Free Energies -1285.241244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3575 2.2532 -4.4377 4.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6713 -162.6561 -186.9446 1.6131 13.9952 -8.6302

JOB |

Energies

Energy Value Units
SCF Done: -1285.61833766 Eh

Energy Value Units
HF -1285.6183377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3575 2.2532 -4.4377 4.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6713 -162.6562 -186.9446 1.6131 13.9952 -8.6302

JOB |

Energies

Energy Value Units
SCF Done: -1285.61833766 Eh

Energy Value Units
HF -1285.6183377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3575 2.2532 -4.4377 4.9898

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6713 -162.6562 -186.9446 1.6131 13.9952 -8.6302

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1285.70677128 Eh

Energy Value Units
HF -1285.7067713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4324 2.1508 -4.5984 5.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1504 -162.4575 -186.7045 1.9329 13.6296 -8.5566

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