GENERAL INFO

Title: Metaflumizone_Z_CONF79_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/346770
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1893.31681973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5715 7.6766 -2.5342 15.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0110 -227.3287 -201.2693 36.4566 -12.8832 -8.1370

JOB |

Energies

Energy Value Units
SCF Done: -1893.31681973 Eh
Zero-point correction 0.365735 Eh
Thermal correction to Energy 0.397081 Eh
Thermal correction to Enthalpy 0.398025 Eh
Thermal correction to Gibbs Free Energy 0.295413 Eh
Sum of electronic and zero-point Energies -1892.951085 Eh
Sum of electronic and thermal Energies -1892.919739 Eh
Sum of electronic and thermal Enthalpies -1892.918795 Eh
Sum of electronic and thermal Free Energies -1893.021406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5715 7.6766 -2.5342 15.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0111 -227.3287 -201.2693 36.4566 -12.8832 -8.1370

JOB |

Energies

Energy Value Units
SCF Done: -1893.31681973 Eh

Energy Value Units
HF -1893.3168197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5715 7.6766 -2.5342 15.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0111 -227.3287 -201.2693 36.4566 -12.8832 -8.1370

JOB |

Energies

Energy Value Units
SCF Done: -1893.31681973 Eh

Energy Value Units
HF -1893.3168197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5715 7.6766 -2.5342 15.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.0111 -227.3287 -201.2693 36.4566 -12.8832 -8.1370

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1893.44441389 Eh

Energy Value Units
HF -1893.4444139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4575 7.5362 -2.4549 15.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.0443 -226.3477 -200.3853 36.3187 -12.1466 -8.1523

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