GENERAL INFO

Title: Metaflumizone_Z_CONF79_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346779
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: -1893.29366742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9287 5.1492 -1.9476 11.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.1583 -219.5772 -200.3907 24.1942 -9.1734 -4.4027

JOB |

Energies

Energy Value Units
SCF Done: -1893.29366742 Eh
Zero-point correction 0.366776 Eh
Thermal correction to Energy 0.398085 Eh
Thermal correction to Enthalpy 0.399029 Eh
Thermal correction to Gibbs Free Energy 0.295770 Eh
Sum of electronic and zero-point Energies -1892.926892 Eh
Sum of electronic and thermal Energies -1892.895583 Eh
Sum of electronic and thermal Enthalpies -1892.894638 Eh
Sum of electronic and thermal Free Energies -1892.997897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9287 5.1492 -1.9476 11.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.1583 -219.5772 -200.3907 24.1942 -9.1734 -4.4027

JOB |

Energies

Energy Value Units
SCF Done: -1893.29366742 Eh

Energy Value Units
HF -1893.2936674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9287 5.1492 -1.9476 11.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.1583 -219.5772 -200.3907 24.1942 -9.1734 -4.4027

JOB |

Energies

Energy Value Units
SCF Done: -1893.29366742 Eh

Energy Value Units
HF -1893.2936674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9287 5.1492 -1.9476 11.3528

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.1583 -219.5772 -200.3907 24.1942 -9.1734 -4.4027

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.42370824 Eh

Energy Value Units
HF -1893.4237082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7922 4.9698 -1.8451 11.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9607 -218.4698 -199.5094 23.8693 -8.4171 -4.4662

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