GENERAL INFO

Title: Cyphenothrin_RS_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452565
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

JOB |

Energies

Energy Value Units
SCF Done: -1285.61980384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3670 -0.6574 -5.8784 6.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5640 -175.2152 -177.1724 13.7931 9.4210 -12.7668

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Energies

Energy Value Units
SCF Done: -1285.61980384 Eh
Zero-point correction 0.437184 Eh
Thermal correction to Energy 0.464755 Eh
Thermal correction to Enthalpy 0.465699 Eh
Thermal correction to Gibbs Free Energy 0.378058 Eh
Sum of electronic and zero-point Energies -1285.182620 Eh
Sum of electronic and thermal Energies -1285.155049 Eh
Sum of electronic and thermal Enthalpies -1285.154105 Eh
Sum of electronic and thermal Free Energies -1285.241746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3670 -0.6574 -5.8784 6.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5640 -175.2152 -177.1724 13.7931 9.4210 -12.7668

JOB |

Energies

Energy Value Units
SCF Done: -1285.61980384 Eh

Energy Value Units
HF -1285.6198038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3670 -0.6574 -5.8783 6.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5640 -175.2152 -177.1724 13.7931 9.4210 -12.7668

JOB |

Energies

Energy Value Units
SCF Done: -1285.61980384 Eh

Energy Value Units
HF -1285.6198038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3670 -0.6574 -5.8784 6.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5640 -175.2152 -177.1724 13.7931 9.4210 -12.7668

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1285.70828491 Eh

Energy Value Units
HF -1285.7082849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4936 -0.8021 -5.8812 6.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6821 -175.1003 -177.1066 13.7915 9.3107 -12.7936

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