GENERAL INFO

Title: Metaflumizone_E_CONF80_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346796
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C24H16F6N4O2
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: -1893.29342810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5452 -4.9064 -3.3150 6.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.2021 -228.6323 -208.5811 -6.8643 -17.8454 -18.4212

JOB |

Energies

Energy Value Units
SCF Done: -1893.29342810 Eh
Zero-point correction 0.366948 Eh
Thermal correction to Energy 0.398187 Eh
Thermal correction to Enthalpy 0.399132 Eh
Thermal correction to Gibbs Free Energy 0.295135 Eh
Sum of electronic and zero-point Energies -1892.926480 Eh
Sum of electronic and thermal Energies -1892.895241 Eh
Sum of electronic and thermal Enthalpies -1892.894296 Eh
Sum of electronic and thermal Free Energies -1892.998293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5452 -4.9064 -3.3150 6.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.2021 -228.6323 -208.5810 -6.8643 -17.8453 -18.4212

JOB |

Energies

Energy Value Units
SCF Done: -1893.29342810 Eh

Energy Value Units
HF -1893.2934281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5452 -4.9064 -3.3150 6.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.2021 -228.6323 -208.5810 -6.8643 -17.8454 -18.4212

JOB |

Energies

Energy Value Units
SCF Done: -1893.29342810 Eh

Energy Value Units
HF -1893.2934281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5452 -4.9064 -3.3150 6.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.2021 -228.6323 -208.5810 -6.8643 -17.8454 -18.4212

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.42359063 Eh

Energy Value Units
HF -1893.4235906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4965 -4.9317 -3.2647 6.4197

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.4750 -228.4240 -207.5335 -7.3566 -17.8934 -18.2488

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