GENERAL INFO

Title: Cyhalothrin_gamma_CONF168_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452474
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: -1928.50148707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8019 1.4521 -4.9707 5.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6071 -186.2311 -202.1062 -4.7755 2.3110 -35.2999

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Energies

Energy Value Units
SCF Done: -1928.50148707 Eh
Zero-point correction 0.371817 Eh
Thermal correction to Energy 0.400642 Eh
Thermal correction to Enthalpy 0.401586 Eh
Thermal correction to Gibbs Free Energy 0.308531 Eh
Sum of electronic and zero-point Energies -1928.129670 Eh
Sum of electronic and thermal Energies -1928.100845 Eh
Sum of electronic and thermal Enthalpies -1928.099901 Eh
Sum of electronic and thermal Free Energies -1928.192956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8019 1.4521 -4.9707 5.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6071 -186.2311 -202.1062 -4.7755 2.3110 -35.2999

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Energies

Energy Value Units
SCF Done: -1928.50148707 Eh

Energy Value Units
HF -1928.5014871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8019 1.4521 -4.9707 5.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6071 -186.2311 -202.1062 -4.7755 2.3110 -35.2999

JOB |

Energies

Energy Value Units
SCF Done: -1928.50148707 Eh

Energy Value Units
HF -1928.5014871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8019 1.4521 -4.9707 5.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6071 -186.2311 -202.1062 -4.7755 2.3110 -35.2999

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.60603714 Eh

Energy Value Units
HF -1928.6060371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6886 1.2206 -5.0531 5.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7488 -185.7409 -201.7187 -4.9662 2.1646 -34.8058

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