GENERAL INFO

Title: Cyfluthrin_beta_CONF35_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452439
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C22H18Cl2FNO3
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

JOB |

Energies

Energy Value Units
SCF Done: -2150.20759191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8486 -2.3630 -2.6466 3.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5516 -192.5066 -182.8571 4.4127 -11.2683 -16.9337

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Energies

Energy Value Units
SCF Done: -2150.20759191 Eh
Zero-point correction 0.350364 Eh
Thermal correction to Energy 0.377771 Eh
Thermal correction to Enthalpy 0.378715 Eh
Thermal correction to Gibbs Free Energy 0.286482 Eh
Sum of electronic and zero-point Energies -2149.857228 Eh
Sum of electronic and thermal Energies -2149.829821 Eh
Sum of electronic and thermal Enthalpies -2149.828877 Eh
Sum of electronic and thermal Free Energies -2149.921110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8486 -2.3630 -2.6466 3.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5516 -192.5066 -182.8571 4.4127 -11.2683 -16.9337

JOB |

Energies

Energy Value Units
SCF Done: -2150.20759191 Eh

Energy Value Units
HF -2150.2075919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8486 -2.3630 -2.6466 3.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5516 -192.5066 -182.8571 4.4127 -11.2683 -16.9337

JOB |

Energies

Energy Value Units
SCF Done: -2150.20759191 Eh

Energy Value Units
HF -2150.2075919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8486 -2.3630 -2.6466 3.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5516 -192.5066 -182.8571 4.4127 -11.2683 -16.9337

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.30424908 Eh

Energy Value Units
HF -2150.3042491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7622 -2.4207 -2.6952 3.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4018 -192.5757 -182.3845 4.6157 -10.4599 -16.7243

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