GENERAL INFO

Title: Flumethrin_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452688
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C28H22Cl2FNO3
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: -2381.34062671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2766 2.1465 -3.1411 4.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9962 -202.2625 -231.0446 2.4596 13.6171 -2.6082

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Energies

Energy Value Units
SCF Done: -2381.34062671 Eh
Zero-point correction 0.430985 Eh
Thermal correction to Energy 0.462911 Eh
Thermal correction to Enthalpy 0.463855 Eh
Thermal correction to Gibbs Free Energy 0.364124 Eh
Sum of electronic and zero-point Energies -2380.909642 Eh
Sum of electronic and thermal Energies -2380.877716 Eh
Sum of electronic and thermal Enthalpies -2380.876772 Eh
Sum of electronic and thermal Free Energies -2380.976503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2766 2.1465 -3.1411 4.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9962 -202.2625 -231.0446 2.4596 13.6171 -2.6082

JOB |

Energies

Energy Value Units
SCF Done: -2381.34062671 Eh

Energy Value Units
HF -2381.3406267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2766 2.1465 -3.1411 4.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9962 -202.2625 -231.0446 2.4596 13.6171 -2.6082

JOB |

Energies

Energy Value Units
SCF Done: -2381.34062671 Eh

Energy Value Units
HF -2381.3406267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2766 2.1465 -3.1411 4.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.9962 -202.2625 -231.0446 2.4596 13.6171 -2.6082

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2381.45274512 Eh

Energy Value Units
HF -2381.4527451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3513 2.0592 -3.0204 3.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3839 -201.3376 -230.2368 2.5197 13.6283 -2.5879

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