GENERAL INFO

Title: Cyphenothrin_RS_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452562
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: -1285.61980574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3617 -0.6461 -5.8781 6.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5485 -175.1887 -177.1670 13.8375 9.3882 -12.8054

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Energies

Energy Value Units
SCF Done: -1285.61980574 Eh
Zero-point correction 0.437209 Eh
Thermal correction to Energy 0.464771 Eh
Thermal correction to Enthalpy 0.465716 Eh
Thermal correction to Gibbs Free Energy 0.378167 Eh
Sum of electronic and zero-point Energies -1285.182597 Eh
Sum of electronic and thermal Energies -1285.155034 Eh
Sum of electronic and thermal Enthalpies -1285.154090 Eh
Sum of electronic and thermal Free Energies -1285.241639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3617 -0.6461 -5.8781 6.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5485 -175.1886 -177.1670 13.8375 9.3882 -12.8054

JOB |

Energies

Energy Value Units
SCF Done: -1285.61980574 Eh

Energy Value Units
HF -1285.6198057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3617 -0.6461 -5.8781 6.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5485 -175.1887 -177.1670 13.8375 9.3882 -12.8054

JOB |

Energies

Energy Value Units
SCF Done: -1285.61980574 Eh

Energy Value Units
HF -1285.6198057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3617 -0.6461 -5.8781 6.0682

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5485 -175.1887 -177.1670 13.8375 9.3882 -12.8054

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1285.70828583 Eh

Energy Value Units
HF -1285.7082858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4885 -0.7902 -5.8805 6.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6691 -175.0747 -177.1013 13.8374 9.2815 -12.8308

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