GENERAL INFO

Title: Flupyradifurone_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353125
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11ClF2N2O2
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: -1384.04237396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4109 -4.8933 3.8734 7.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0389 -142.5337 -113.5097 11.2371 4.1278 2.7704

JOB |

Energies

Energy Value Units
SCF Done: -1384.04237396 Eh
Zero-point correction 0.220810 Eh
Thermal correction to Energy 0.237767 Eh
Thermal correction to Enthalpy 0.238711 Eh
Thermal correction to Gibbs Free Energy 0.171853 Eh
Sum of electronic and zero-point Energies -1383.821564 Eh
Sum of electronic and thermal Energies -1383.804607 Eh
Sum of electronic and thermal Enthalpies -1383.803663 Eh
Sum of electronic and thermal Free Energies -1383.870521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4109 -4.8933 3.8734 7.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0389 -142.5337 -113.5097 11.2371 4.1278 2.7704

JOB |

Energies

Energy Value Units
SCF Done: -1384.04237396 Eh

Energy Value Units
HF -1384.042374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4109 -4.8933 3.8734 7.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0389 -142.5337 -113.5097 11.2371 4.1278 2.7704

JOB |

Energies

Energy Value Units
SCF Done: -1384.04237396 Eh

Energy Value Units
HF -1384.042374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4109 -4.8933 3.8734 7.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0389 -142.5337 -113.5097 11.2371 4.1278 2.7704

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1384.11094370 Eh

Energy Value Units
HF -1384.1109437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3928 -4.8287 3.8110 7.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3867 -140.8604 -113.0357 11.4391 3.5957 2.8851

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