GENERAL INFO

Title: Cyphenothrin_RR_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452553
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1210.37456971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1210 2.1036 -3.6368 5.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4674 -183.6456 -164.7512 9.8131 -6.5923 10.4743

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Energies

Energy Value Units
SCF Done: -1210.37456971 Eh
Zero-point correction 0.431845 Eh
Thermal correction to Energy 0.458831 Eh
Thermal correction to Enthalpy 0.459775 Eh
Thermal correction to Gibbs Free Energy 0.373800 Eh
Sum of electronic and zero-point Energies -1209.942725 Eh
Sum of electronic and thermal Energies -1209.915739 Eh
Sum of electronic and thermal Enthalpies -1209.914795 Eh
Sum of electronic and thermal Free Energies -1210.000770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1210 2.1036 -3.6368 5.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4674 -183.6456 -164.7512 9.8131 -6.5923 10.4743

JOB |

Energies

Energy Value Units
SCF Done: -1210.37456971 Eh

Energy Value Units
HF -1210.3745697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1210 2.1036 -3.6368 5.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4674 -183.6456 -164.7512 9.8131 -6.5923 10.4743

JOB |

Energies

Energy Value Units
SCF Done: -1210.37456971 Eh

Energy Value Units
HF -1210.3745697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1210 2.1036 -3.6368 5.8851

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4674 -183.6456 -164.7512 9.8131 -6.5923 10.4743

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1210.45748123 Eh

Energy Value Units
HF -1210.4574812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0602 2.2198 -3.7428 5.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9293 -183.1702 -164.3791 10.4622 -6.9069 10.6086

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