GENERAL INFO

Title: Metaflumizone_Z_CONF50_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346780
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: -1893.29417543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9939 1.5009 -2.9260 9.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.9032 -219.0603 -199.3101 -7.0227 12.0816 2.1146

JOB |

Energies

Energy Value Units
SCF Done: -1893.29417543 Eh
Zero-point correction 0.366857 Eh
Thermal correction to Energy 0.398133 Eh
Thermal correction to Enthalpy 0.399077 Eh
Thermal correction to Gibbs Free Energy 0.295944 Eh
Sum of electronic and zero-point Energies -1892.927318 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 -1892.998232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9939 1.5009 -2.9260 9.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.9032 -219.0603 -199.3101 -7.0227 12.0816 2.1146

JOB |

Energies

Energy Value Units
SCF Done: -1893.29417543 Eh

Energy Value Units
HF -1893.2941754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9939 1.5009 -2.9260 9.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.9032 -219.0603 -199.3101 -7.0227 12.0816 2.1146

JOB |

Energies

Energy Value Units
SCF Done: -1893.29417543 Eh

Energy Value Units
HF -1893.2941754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9939 1.5009 -2.9260 9.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.9032 -219.0603 -199.3101 -7.0227 12.0816 2.1146

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.42419328 Eh

Energy Value Units
HF -1893.4241933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9149 1.4784 -2.7970 9.4596

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.7267 -218.2891 -198.4240 -7.4696 11.3791 1.9214

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