GENERAL INFO

Title: Cyhalothrin_gamma_CONF85_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452480
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: -1928.49172276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8955 1.7159 -5.3250 5.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2977 -184.4917 -205.7627 -3.8386 2.1442 -36.6742

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Energies

Energy Value Units
SCF Done: -1928.49172276 Eh
Zero-point correction 0.371777 Eh
Thermal correction to Energy 0.400549 Eh
Thermal correction to Enthalpy 0.401493 Eh
Thermal correction to Gibbs Free Energy 0.308812 Eh
Sum of electronic and zero-point Energies -1928.119946 Eh
Sum of electronic and thermal Energies -1928.091174 Eh
Sum of electronic and thermal Enthalpies -1928.090230 Eh
Sum of electronic and thermal Free Energies -1928.182911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8955 1.7159 -5.3250 5.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2977 -184.4917 -205.7627 -3.8386 2.1442 -36.6742

JOB |

Energies

Energy Value Units
SCF Done: -1928.49172276 Eh

Energy Value Units
HF -1928.4917228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8955 1.7159 -5.3250 5.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2977 -184.4917 -205.7627 -3.8386 2.1442 -36.6741

JOB |

Energies

Energy Value Units
SCF Done: -1928.49172276 Eh

Energy Value Units
HF -1928.4917228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8955 1.7159 -5.3250 5.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2977 -184.4917 -205.7627 -3.8386 2.1442 -36.6742

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.59587673 Eh

Energy Value Units
HF -1928.5958767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7876 1.4777 -5.4190 5.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4503 -184.0800 -205.3497 -4.0534 2.0074 -36.1974

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