GENERAL INFO

Title: Lambdacyhalothrin_CONF139_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452778
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: -1928.50148713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8051 1.4520 -4.9721 5.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6293 -186.2592 -202.0873 4.7981 -2.2840 -35.3037

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Energies

Energy Value Units
SCF Done: -1928.50148713 Eh
Zero-point correction 0.371818 Eh
Thermal correction to Energy 0.400645 Eh
Thermal correction to Enthalpy 0.401589 Eh
Thermal correction to Gibbs Free Energy 0.308517 Eh
Sum of electronic and zero-point Energies -1928.129669 Eh
Sum of electronic and thermal Energies -1928.100842 Eh
Sum of electronic and thermal Enthalpies -1928.099898 Eh
Sum of electronic and thermal Free Energies -1928.192971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8050 1.4520 -4.9721 5.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6293 -186.2592 -202.0873 4.7981 -2.2840 -35.3037

JOB |

Energies

Energy Value Units
SCF Done: -1928.50148713 Eh

Energy Value Units
HF -1928.5014871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8050 1.4520 -4.9721 5.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6293 -186.2592 -202.0873 4.7981 -2.2840 -35.3037

JOB |

Energies

Energy Value Units
SCF Done: -1928.50148713 Eh

Energy Value Units
HF -1928.5014871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8051 1.4520 -4.9721 5.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6293 -186.2592 -202.0873 4.7981 -2.2840 -35.3037

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.60603752 Eh

Energy Value Units
HF -1928.6060375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6917 1.2206 -5.0545 5.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7712 -185.7680 -201.7005 4.9886 -2.1376 -34.8096

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