GENERAL INFO

Title: Cyhalothrin_gamma_CONF86_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452481
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

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Energies

Energy Value Units
SCF Done: -1928.49172268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8961 1.7193 -5.3274 5.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2985 -184.4589 -205.7995 -3.8403 2.1366 -36.6659

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Energies

Energy Value Units
SCF Done: -1928.49172268 Eh
Zero-point correction 0.371776 Eh
Thermal correction to Energy 0.400547 Eh
Thermal correction to Enthalpy 0.401491 Eh
Thermal correction to Gibbs Free Energy 0.308823 Eh
Sum of electronic and zero-point Energies -1928.119947 Eh
Sum of electronic and thermal Energies -1928.091175 Eh
Sum of electronic and thermal Enthalpies -1928.090231 Eh
Sum of electronic and thermal Free Energies -1928.182899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8961 1.7193 -5.3274 5.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2985 -184.4589 -205.7995 -3.8403 2.1366 -36.6659

JOB |

Energies

Energy Value Units
SCF Done: -1928.49172268 Eh

Energy Value Units
HF -1928.4917227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8961 1.7193 -5.3274 5.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2985 -184.4589 -205.7995 -3.8403 2.1366 -36.6659

JOB |

Energies

Energy Value Units
SCF Done: -1928.49172268 Eh

Energy Value Units
HF -1928.4917227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8961 1.7193 -5.3274 5.6692

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2985 -184.4589 -205.7995 -3.8403 2.1367 -36.6659

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.59587591 Eh

Energy Value Units
HF -1928.5958759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7883 1.4812 -5.4214 5.6751

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4511 -184.0474 -205.3863 -4.0551 1.9998 -36.1890

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