GENERAL INFO

Title: Cyhalothrin_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452466
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: -1928.49156624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5752 -1.6085 0.6645 2.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1671 -216.3543 -170.0118 22.4070 30.2092 -11.3892

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Energies

Energy Value Units
SCF Done: -1928.49156624 Eh
Zero-point correction 0.371261 Eh
Thermal correction to Energy 0.400326 Eh
Thermal correction to Enthalpy 0.401270 Eh
Thermal correction to Gibbs Free Energy 0.306404 Eh
Sum of electronic and zero-point Energies -1928.120305 Eh
Sum of electronic and thermal Energies -1928.091241 Eh
Sum of electronic and thermal Enthalpies -1928.090296 Eh
Sum of electronic and thermal Free Energies -1928.185163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5752 -1.6085 0.6645 2.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1671 -216.3543 -170.0118 22.4070 30.2091 -11.3892

JOB |

Energies

Energy Value Units
SCF Done: -1928.49156624 Eh

Energy Value Units
HF -1928.4915662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5752 -1.6085 0.6645 2.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1671 -216.3543 -170.0118 22.4070 30.2092 -11.3892

JOB |

Energies

Energy Value Units
SCF Done: -1928.49156624 Eh

Energy Value Units
HF -1928.4915662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5752 -1.6085 0.6645 2.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.1671 -216.3543 -170.0118 22.4070 30.2092 -11.3892

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1928.59600718 Eh

Energy Value Units
HF -1928.5960072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6550 -1.8247 0.5415 2.5223

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9649 -215.3975 -169.8662 22.7362 29.6297 -11.2347

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