GENERAL INFO

Title: Metaflumizone_E_CONF99_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346794
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: -1893.29336438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0605 -5.0818 -4.0817 7.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5229 -226.7930 -212.1611 1.9168 12.3143 -17.9758

JOB |

Energies

Energy Value Units
SCF Done: -1893.29336438 Eh
Zero-point correction 0.366957 Eh
Thermal correction to Energy 0.398197 Eh
Thermal correction to Enthalpy 0.399141 Eh
Thermal correction to Gibbs Free Energy 0.294976 Eh
Sum of electronic and zero-point Energies -1892.926407 Eh
Sum of electronic and thermal Energies -1892.895168 Eh
Sum of electronic and thermal Enthalpies -1892.894223 Eh
Sum of electronic and thermal Free Energies -1892.998388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0605 -5.0818 -4.0817 7.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5229 -226.7930 -212.1611 1.9168 12.3143 -17.9758

JOB |

Energies

Energy Value Units
SCF Done: -1893.29336438 Eh

Energy Value Units
HF -1893.2933644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0605 -5.0818 -4.0817 7.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5229 -226.7930 -212.1611 1.9168 12.3143 -17.9758

JOB |

Energies

Energy Value Units
SCF Done: -1893.29336438 Eh

Energy Value Units
HF -1893.2933644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0605 -5.0818 -4.0817 7.2007

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.5229 -226.7930 -212.1611 1.9168 12.3143 -17.9758

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.42351927 Eh

Energy Value Units
HF -1893.4235193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0112 -5.0993 -4.0093 7.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.8040 -226.6572 -211.1088 2.2507 12.2191 -17.8902

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