GENERAL INFO

Title: Flumethrin_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452687
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: -2381.33802028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0981 1.0935 -2.5995 3.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3041 -227.3811 -214.7094 15.2988 8.9691 1.1892

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Energies

Energy Value Units
SCF Done: -2381.33802028 Eh
Zero-point correction 0.430820 Eh
Thermal correction to Energy 0.462780 Eh
Thermal correction to Enthalpy 0.463724 Eh
Thermal correction to Gibbs Free Energy 0.362264 Eh
Sum of electronic and zero-point Energies -2380.907200 Eh
Sum of electronic and thermal Energies -2380.875241 Eh
Sum of electronic and thermal Enthalpies -2380.874297 Eh
Sum of electronic and thermal Free Energies -2380.975756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0981 1.0935 -2.5995 3.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3041 -227.3811 -214.7094 15.2988 8.9691 1.1892

JOB |

Energies

Energy Value Units
SCF Done: -2381.33802028 Eh

Energy Value Units
HF -2381.3380203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0981 1.0935 -2.5995 3.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3041 -227.3811 -214.7094 15.2988 8.9691 1.1892

JOB |

Energies

Energy Value Units
SCF Done: -2381.33802028 Eh

Energy Value Units
HF -2381.3380203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0981 1.0935 -2.5995 3.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.3041 -227.3811 -214.7094 15.2988 8.9691 1.1892

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2381.45025650 Eh

Energy Value Units
HF -2381.4502565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1247 0.9100 -2.5879 3.4699

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.7681 -225.9488 -214.0275 15.9583 8.9156 0.9163

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