GENERAL INFO

Title: Metaflumizone_E_CONF5_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346798
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: -1893.29354013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0384 3.7612 -2.2665 8.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9277 -250.7628 -209.8443 -15.3224 9.0182 20.5286

JOB |

Energies

Energy Value Units
SCF Done: -1893.29354013 Eh
Zero-point correction 0.366902 Eh
Thermal correction to Energy 0.398161 Eh
Thermal correction to Enthalpy 0.399105 Eh
Thermal correction to Gibbs Free Energy 0.294822 Eh
Sum of electronic and zero-point Energies -1892.926638 Eh
Sum of electronic and thermal Energies -1892.895379 Eh
Sum of electronic and thermal Enthalpies -1892.894435 Eh
Sum of electronic and thermal Free Energies -1892.998718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0384 3.7612 -2.2665 8.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9277 -250.7628 -209.8443 -15.3224 9.0182 20.5286

JOB |

Energies

Energy Value Units
SCF Done: -1893.29354013 Eh

Energy Value Units
HF -1893.2935401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0384 3.7612 -2.2665 8.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9277 -250.7628 -209.8443 -15.3224 9.0182 20.5286

JOB |

Energies

Energy Value Units
SCF Done: -1893.29354013 Eh

Energy Value Units
HF -1893.2935401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0384 3.7612 -2.2665 8.2959

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.9277 -250.7628 -209.8443 -15.3224 9.0182 20.5286

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.42363763 Eh

Energy Value Units
HF -1893.4236376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7391 3.8733 -2.2640 8.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3426 -249.5441 -208.9044 -15.4726 9.2136 20.2428

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