GENERAL INFO

Title: Cyhalothrin_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452459
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C23H19ClF3NO3
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1928.50165079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4258 -1.7584 0.7439 2.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8476 -214.3031 -170.1763 21.6597 27.6962 -12.2287

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Energies

Energy Value Units
SCF Done: -1928.50165079 Eh
Zero-point correction 0.371558 Eh
Thermal correction to Energy 0.400529 Eh
Thermal correction to Enthalpy 0.401473 Eh
Thermal correction to Gibbs Free Energy 0.307813 Eh
Sum of electronic and zero-point Energies -1928.130093 Eh
Sum of electronic and thermal Energies -1928.101122 Eh
Sum of electronic and thermal Enthalpies -1928.100178 Eh
Sum of electronic and thermal Free Energies -1928.193838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4258 -1.7584 0.7439 2.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8476 -214.3032 -170.1763 21.6597 27.6962 -12.2287

JOB |

Energies

Energy Value Units
SCF Done: -1928.50165079 Eh

Energy Value Units
HF -1928.5016508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4258 -1.7584 0.7439 2.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8476 -214.3031 -170.1763 21.6597 27.6962 -12.2287

JOB |

Energies

Energy Value Units
SCF Done: -1928.50165079 Eh

Energy Value Units
HF -1928.5016508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4258 -1.7584 0.7439 2.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8476 -214.3031 -170.1763 21.6597 27.6962 -12.2287

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.60653621 Eh

Energy Value Units
HF -1928.6065362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4944 -1.9677 0.6280 2.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4845 -213.3607 -170.0198 21.9508 27.1696 -11.9889

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