GENERAL INFO

Title: Metaflumizone_Z_CONF79_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346774
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1893.32674384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1361 7.0099 -2.4820 15.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1307 -227.0811 -201.0722 34.6536 -12.7137 -7.0939

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Energies

Energy Value Units
SCF Done: -1893.32674384 Eh
Zero-point correction 0.366234 Eh
Thermal correction to Energy 0.397380 Eh
Thermal correction to Enthalpy 0.398324 Eh
Thermal correction to Gibbs Free Energy 0.297509 Eh
Sum of electronic and zero-point Energies -1892.960509 Eh
Sum of electronic and thermal Energies -1892.929364 Eh
Sum of electronic and thermal Enthalpies -1892.928420 Eh
Sum of electronic and thermal Free Energies -1893.029235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1361 7.0099 -2.4820 15.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1307 -227.0811 -201.0722 34.6536 -12.7137 -7.0939

JOB |

Energies

Energy Value Units
SCF Done: -1893.32674384 Eh

Energy Value Units
HF -1893.3267438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1361 7.0099 -2.4820 15.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1307 -227.0811 -201.0722 34.6536 -12.7137 -7.0939

JOB |

Energies

Energy Value Units
SCF Done: -1893.32674384 Eh

Energy Value Units
HF -1893.3267438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1361 7.0099 -2.4820 15.0949

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1307 -227.0811 -201.0722 34.6536 -12.7137 -7.0939

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1893.45472648 Eh

Energy Value Units
HF -1893.4547265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.0166 6.8583 -2.3948 14.9065

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1307 -226.0368 -200.1946 34.4718 -11.9712 -7.1322

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