GENERAL INFO

Title: Cyphenothrin_RS_CONF56_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452571
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1285.61401368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7109 -1.4787 -6.3445 6.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3093 -181.0024 -175.0058 17.4626 8.0857 -11.0724

JOB |

Energies

Energy Value Units
SCF Done: -1285.61401368 Eh
Zero-point correction 0.437281 Eh
Thermal correction to Energy 0.464743 Eh
Thermal correction to Enthalpy 0.465687 Eh
Thermal correction to Gibbs Free Energy 0.379076 Eh
Sum of electronic and zero-point Energies -1285.176733 Eh
Sum of electronic and thermal Energies -1285.149271 Eh
Sum of electronic and thermal Enthalpies -1285.148327 Eh
Sum of electronic and thermal Free Energies -1285.234938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7109 -1.4787 -6.3445 6.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3093 -181.0024 -175.0058 17.4626 8.0857 -11.0724

JOB |

Energies

Energy Value Units
SCF Done: -1285.61401368 Eh

Energy Value Units
HF -1285.6140137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7109 -1.4787 -6.3445 6.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3093 -181.0024 -175.0058 17.4626 8.0857 -11.0724

JOB |

Energies

Energy Value Units
SCF Done: -1285.61401368 Eh

Energy Value Units
HF -1285.6140137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7109 -1.4787 -6.3445 6.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3093 -181.0024 -175.0058 17.4626 8.0857 -11.0724

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1285.70197191 Eh

Energy Value Units
HF -1285.7019719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8402 -1.6441 -6.3206 6.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4364 -180.9824 -174.9062 17.3720 8.0001 -11.2089

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