GENERAL INFO

Title: Cyphenothrin_RR_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452552
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: -1210.37477887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5897 2.1191 -3.3885 6.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1072 -179.3814 -164.9147 17.5187 -6.3036 4.6336

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Energies

Energy Value Units
SCF Done: -1210.37477887 Eh
Zero-point correction 0.431414 Eh
Thermal correction to Energy 0.458473 Eh
Thermal correction to Enthalpy 0.459417 Eh
Thermal correction to Gibbs Free Energy 0.373147 Eh
Sum of electronic and zero-point Energies -1209.943365 Eh
Sum of electronic and thermal Energies -1209.916306 Eh
Sum of electronic and thermal Enthalpies -1209.915362 Eh
Sum of electronic and thermal Free Energies -1210.001632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5897 2.1191 -3.3885 6.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1072 -179.3814 -164.9147 17.5187 -6.3036 4.6336

JOB |

Energies

Energy Value Units
SCF Done: -1210.37477887 Eh

Energy Value Units
HF -1210.3747789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5897 2.1191 -3.3885 6.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1072 -179.3814 -164.9147 17.5187 -6.3036 4.6336

JOB |

Energies

Energy Value Units
SCF Done: -1210.37477887 Eh

Energy Value Units
HF -1210.3747789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5897 2.1191 -3.3885 6.0859

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1072 -179.3814 -164.9147 17.5187 -6.3036 4.6336

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1210.45764442 Eh

Energy Value Units
HF -1210.4576444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5710 2.2286 -3.4948 6.1705

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7648 -178.8765 -164.4554 17.9721 -6.4547 4.6989

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