GENERAL INFO

Title: Cyphenothrin_RR_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452556
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: -1210.37477890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5886 2.1185 -3.3895 6.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1013 -179.3784 -164.9176 17.5154 -6.3080 4.6397

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Energies

Energy Value Units
SCF Done: -1210.37477890 Eh
Zero-point correction 0.431412 Eh
Thermal correction to Energy 0.458471 Eh
Thermal correction to Enthalpy 0.459415 Eh
Thermal correction to Gibbs Free Energy 0.373145 Eh
Sum of electronic and zero-point Energies -1209.943367 Eh
Sum of electronic and thermal Energies -1209.916308 Eh
Sum of electronic and thermal Enthalpies -1209.915364 Eh
Sum of electronic and thermal Free Energies -1210.001634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5886 2.1185 -3.3895 6.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1013 -179.3783 -164.9176 17.5154 -6.3080 4.6397

JOB |

Energies

Energy Value Units
SCF Done: -1210.37477890 Eh

Energy Value Units
HF -1210.3747789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5886 2.1185 -3.3895 6.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1014 -179.3784 -164.9176 17.5154 -6.3080 4.6397

JOB |

Energies

Energy Value Units
SCF Done: -1210.37477890 Eh

Energy Value Units
HF -1210.3747789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5886 2.1185 -3.3895 6.0854

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1014 -179.3784 -164.9176 17.5154 -6.3080 4.6397

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1210.45764348 Eh

Energy Value Units
HF -1210.4576435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5699 2.2280 -3.4958 6.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7588 -178.8736 -164.4582 17.9688 -6.4592 4.7050

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