GENERAL INFO

Title: fluoxastrobin_E_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233756
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13FN4O5
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: -1274.67004959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9345 -6.0186 4.7093 7.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9858 -115.0439 -134.8893 -10.4484 -9.9506 -1.4336

JOB |

Energies

Energy Value Units
SCF Done: -1274.67004959 Eh
Zero-point correction 0.277829 Eh
Thermal correction to Energy 0.299228 Eh
Thermal correction to Enthalpy 0.300173 Eh
Thermal correction to Gibbs Free Energy 0.226127 Eh
Sum of electronic and zero-point Energies -1274.392221 Eh
Sum of electronic and thermal Energies -1274.370821 Eh
Sum of electronic and thermal Enthalpies -1274.369877 Eh
Sum of electronic and thermal Free Energies -1274.443922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9345 -6.0186 4.7093 7.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9858 -115.0439 -134.8893 -10.4484 -9.9506 -1.4336

JOB |

Energies

Energy Value Units
SCF Done: -1274.67004959 Eh

Energy Value Units
HF -1274.6700496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9345 -6.0186 4.7093 7.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9858 -115.0439 -134.8893 -10.4484 -9.9506 -1.4336

JOB |

Energies

Energy Value Units
SCF Done: -1274.67004959 Eh

Energy Value Units
HF -1274.6700496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9345 -6.0186 4.7093 7.8831

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9858 -115.0439 -134.8893 -10.4484 -9.9506 -1.4336

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1274.75897629 Eh

Energy Value Units
HF -1274.7589763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9992 -5.8452 4.5210 7.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0160 -114.8242 -134.4140 -10.3658 -9.6841 -1.6416

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