GENERAL INFO

Title: Metaflumizone_Z_CONF32_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346783
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: -1893.29417541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9955 1.5022 -2.9276 9.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8911 -219.0695 -199.3118 -7.0230 12.0792 2.1036

JOB |

Energies

Energy Value Units
SCF Done: -1893.29417541 Eh
Zero-point correction 0.366857 Eh
Thermal correction to Energy 0.398132 Eh
Thermal correction to Enthalpy 0.399076 Eh
Thermal correction to Gibbs Free Energy 0.295941 Eh
Sum of electronic and zero-point Energies -1892.927319 Eh
Sum of electronic and thermal Energies -1892.896043 Eh
Sum of electronic and thermal Enthalpies -1892.895099 Eh
Sum of electronic and thermal Free Energies -1892.998234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9955 1.5022 -2.9276 9.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8912 -219.0695 -199.3118 -7.0230 12.0792 2.1036

JOB |

Energies

Energy Value Units
SCF Done: -1893.29417541 Eh

Energy Value Units
HF -1893.2941754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9955 1.5022 -2.9276 9.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8912 -219.0695 -199.3118 -7.0230 12.0792 2.1036

JOB |

Energies

Energy Value Units
SCF Done: -1893.29417541 Eh

Energy Value Units
HF -1893.2941754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9955 1.5022 -2.9276 9.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8912 -219.0695 -199.3118 -7.0230 12.0792 2.1036

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.42419264 Eh

Energy Value Units
HF -1893.4241926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9165 1.4795 -2.7985 9.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.7152 -218.2981 -198.4257 -7.4698 11.3766 1.9104

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