GENERAL INFO

Title: Cyphenothrin_RR_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452549
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

JOB |

Energies

Energy Value Units
SCF Done: -1210.38595444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6418 1.0413 -2.0098 4.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6928 -170.7096 -182.4927 4.8149 -9.4862 12.9375

JOB |

Energies

Energy Value Units
SCF Done: -1210.38595444 Eh
Zero-point correction 0.431909 Eh
Thermal correction to Energy 0.459108 Eh
Thermal correction to Enthalpy 0.460052 Eh
Thermal correction to Gibbs Free Energy 0.371975 Eh
Sum of electronic and zero-point Energies -1209.954046 Eh
Sum of electronic and thermal Energies -1209.926846 Eh
Sum of electronic and thermal Enthalpies -1209.925902 Eh
Sum of electronic and thermal Free Energies -1210.013980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6418 1.0413 -2.0098 4.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6928 -170.7096 -182.4928 4.8149 -9.4862 12.9375

JOB |

Energies

Energy Value Units
SCF Done: -1210.38595444 Eh

Energy Value Units
HF -1210.3859544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6418 1.0413 -2.0098 4.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6928 -170.7096 -182.4928 4.8149 -9.4862 12.9375

JOB |

Energies

Energy Value Units
SCF Done: -1210.38595444 Eh

Energy Value Units
HF -1210.3859544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6418 1.0413 -2.0098 4.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6928 -170.7096 -182.4928 4.8149 -9.4862 12.9375

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1210.46921034 Eh

Energy Value Units
HF -1210.4692103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6159 1.1242 -1.9484 4.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1015 -170.1948 -182.1641 5.4287 -9.4951 12.9254

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