GENERAL INFO

Title: Cyhalothrin_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452462
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1928.49062795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0739 0.2170 -6.0706 6.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8462 -202.0304 -179.8370 23.1919 0.3062 -8.5648

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Energies

Energy Value Units
SCF Done: -1928.49062795 Eh
Zero-point correction 0.371733 Eh
Thermal correction to Energy 0.400443 Eh
Thermal correction to Enthalpy 0.401387 Eh
Thermal correction to Gibbs Free Energy 0.309445 Eh
Sum of electronic and zero-point Energies -1928.118895 Eh
Sum of electronic and thermal Energies -1928.090185 Eh
Sum of electronic and thermal Enthalpies -1928.089241 Eh
Sum of electronic and thermal Free Energies -1928.181183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0739 0.2170 -6.0706 6.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8462 -202.0304 -179.8370 23.1919 0.3061 -8.5648

JOB |

Energies

Energy Value Units
SCF Done: -1928.49062795 Eh

Energy Value Units
HF -1928.4906279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0739 0.2170 -6.0706 6.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8462 -202.0304 -179.8370 23.1919 0.3061 -8.5648

JOB |

Energies

Energy Value Units
SCF Done: -1928.49062795 Eh

Energy Value Units
HF -1928.4906279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0739 0.2170 -6.0706 6.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8462 -202.0304 -179.8370 23.1919 0.3061 -8.5648

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.59511731 Eh

Energy Value Units
HF -1928.5951173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1710 -0.0209 -6.1040 6.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0944 -201.1151 -179.2977 23.6155 0.7787 -8.7540

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