GENERAL INFO

Title: Flupyradifurone_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353126
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
3.4121 -4.8920 3.8729 7.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0536 -142.5256 -113.5095 11.2378 4.1284 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 0.171852 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 -1383.870522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4121 -4.8920 3.8729 7.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0536 -142.5256 -113.5095 11.2378 4.1284 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
3.4121 -4.8920 3.8729 7.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0536 -142.5256 -113.5095 11.2378 4.1284 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
3.4121 -4.8920 3.8729 7.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0536 -142.5256 -113.5095 11.2378 4.1284 2.7704

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1384.11094383 Eh

Energy Value Units
HF -1384.1109438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3939 -4.8273 3.8105 7.0244

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4013 -140.8523 -113.0355 11.4396 3.5962 2.8851

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