GENERAL INFO

Title: Cyhalothrin_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452461
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: -1928.50083953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6531 4.0674 -2.0549 5.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5230 -178.3063 -200.2215 -3.0754 -12.9015 14.1511

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Energies

Energy Value Units
SCF Done: -1928.50083953 Eh
Zero-point correction 0.371454 Eh
Thermal correction to Energy 0.400459 Eh
Thermal correction to Enthalpy 0.401403 Eh
Thermal correction to Gibbs Free Energy 0.305336 Eh
Sum of electronic and zero-point Energies -1928.129386 Eh
Sum of electronic and thermal Energies -1928.100381 Eh
Sum of electronic and thermal Enthalpies -1928.099436 Eh
Sum of electronic and thermal Free Energies -1928.195503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6531 4.0674 -2.0549 5.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5230 -178.3063 -200.2215 -3.0754 -12.9015 14.1511

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Energies

Energy Value Units
SCF Done: -1928.50083953 Eh

Energy Value Units
HF -1928.5008395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6531 4.0674 -2.0549 5.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5230 -178.3063 -200.2215 -3.0754 -12.9015 14.1511

JOB |

Energies

Energy Value Units
SCF Done: -1928.50083953 Eh

Energy Value Units
HF -1928.5008395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6531 4.0674 -2.0549 5.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5230 -178.3063 -200.2215 -3.0754 -12.9015 14.1511

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.60595012 Eh

Energy Value Units
HF -1928.6059501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5565 4.1264 -2.0803 5.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0244 -178.3343 -199.6302 -2.5237 -13.3135 13.8463

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