GENERAL INFO

Title: Cyhalothrin_gamma_CONF101_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452472
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: -1928.50148703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8026 -1.4591 -4.9731 5.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5996 -186.1706 -202.1603 -4.7819 -2.3517 35.2794

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Energies

Energy Value Units
SCF Done: -1928.50148703 Eh
Zero-point correction 0.371809 Eh
Thermal correction to Energy 0.400637 Eh
Thermal correction to Enthalpy 0.401581 Eh
Thermal correction to Gibbs Free Energy 0.308510 Eh
Sum of electronic and zero-point Energies -1928.129678 Eh
Sum of electronic and thermal Energies -1928.100850 Eh
Sum of electronic and thermal Enthalpies -1928.099906 Eh
Sum of electronic and thermal Free Energies -1928.192977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8026 -1.4591 -4.9731 5.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5996 -186.1706 -202.1603 -4.7819 -2.3517 35.2794

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Energies

Energy Value Units
SCF Done: -1928.50148703 Eh

Energy Value Units
HF -1928.501487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8026 -1.4591 -4.9731 5.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5996 -186.1706 -202.1603 -4.7819 -2.3517 35.2794

JOB |

Energies

Energy Value Units
SCF Done: -1928.50148703 Eh

Energy Value Units
HF -1928.501487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8026 -1.4591 -4.9731 5.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5996 -186.1706 -202.1603 -4.7819 -2.3517 35.2794

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.60603874 Eh

Energy Value Units
HF -1928.6060387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6891 -1.2278 -5.0559 5.2483

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7415 -185.6813 -201.7725 -4.9722 -2.2045 34.7851

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