GENERAL INFO

Title: Metaflumizone_Z_CONF44_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346781
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: -1893.29417077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7267 0.8066 2.7345 9.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.7856 -218.0189 -198.0509 -4.0917 -11.9726 -2.9985

JOB |

Energies

Energy Value Units
SCF Done: -1893.29417077 Eh
Zero-point correction 0.366823 Eh
Thermal correction to Energy 0.398112 Eh
Thermal correction to Enthalpy 0.399056 Eh
Thermal correction to Gibbs Free Energy 0.295800 Eh
Sum of electronic and zero-point Energies -1892.927348 Eh
Sum of electronic and thermal Energies -1892.896059 Eh
Sum of electronic and thermal Enthalpies -1892.895115 Eh
Sum of electronic and thermal Free Energies -1892.998370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7267 0.8066 2.7345 9.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.7856 -218.0189 -198.0509 -4.0917 -11.9726 -2.9985

JOB |

Energies

Energy Value Units
SCF Done: -1893.29417077 Eh

Energy Value Units
HF -1893.2941708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7267 0.8066 2.7345 9.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.7856 -218.0189 -198.0509 -4.0917 -11.9726 -2.9985

JOB |

Energies

Energy Value Units
SCF Done: -1893.29417077 Eh

Energy Value Units
HF -1893.2941708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7267 0.8066 2.7345 9.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.7856 -218.0189 -198.0509 -4.0917 -11.9726 -2.9985

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.42418601 Eh

Energy Value Units
HF -1893.424186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6608 0.8044 2.6294 9.0868

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.3931 -217.3274 -197.1560 -4.5937 -11.4979 -2.7843

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