GENERAL INFO

Title: Cyphenothrin_RR_CONF321_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452554
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: -1210.37570790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9356 3.2818 -2.4498 4.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8174 -151.4772 -184.5214 -4.6207 10.3783 11.5916

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Energies

Energy Value Units
SCF Done: -1210.37570790 Eh
Zero-point correction 0.431633 Eh
Thermal correction to Energy 0.458852 Eh
Thermal correction to Enthalpy 0.459796 Eh
Thermal correction to Gibbs Free Energy 0.372074 Eh
Sum of electronic and zero-point Energies -1209.944075 Eh
Sum of electronic and thermal Energies -1209.916856 Eh
Sum of electronic and thermal Enthalpies -1209.915912 Eh
Sum of electronic and thermal Free Energies -1210.003634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9356 3.2818 -2.4498 4.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8174 -151.4772 -184.5214 -4.6207 10.3783 11.5916

JOB |

Energies

Energy Value Units
SCF Done: -1210.37570790 Eh

Energy Value Units
HF -1210.3757079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9356 3.2818 -2.4498 4.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8174 -151.4772 -184.5214 -4.6207 10.3783 11.5916

JOB |

Energies

Energy Value Units
SCF Done: -1210.37570790 Eh

Energy Value Units
HF -1210.3757079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9356 3.2818 -2.4498 4.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8174 -151.4772 -184.5214 -4.6207 10.3783 11.5916

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1210.45855803 Eh

Energy Value Units
HF -1210.458558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9633 3.2457 -2.3345 4.4541

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7623 -151.5970 -184.1376 -5.2408 10.4791 11.4648

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