GENERAL INFO

Title: fluoxastrobin_Z_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233746
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClFN4O5
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: -1965.38151762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3992 -1.5747 1.7873 5.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1013 -175.2653 -177.0711 -10.5543 3.5969 2.9805

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Energies

Energy Value Units
SCF Done: -1965.38151762 Eh
Zero-point correction 0.347673 Eh
Thermal correction to Energy 0.375072 Eh
Thermal correction to Enthalpy 0.376017 Eh
Thermal correction to Gibbs Free Energy 0.287248 Eh
Sum of electronic and zero-point Energies -1965.033845 Eh
Sum of electronic and thermal Energies -1965.006445 Eh
Sum of electronic and thermal Enthalpies -1965.005501 Eh
Sum of electronic and thermal Free Energies -1965.094269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3992 -1.5747 1.7873 5.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1012 -175.2653 -177.0711 -10.5542 3.5969 2.9805

JOB |

Energies

Energy Value Units
SCF Done: -1965.38151762 Eh

Energy Value Units
HF -1965.3815176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3992 -1.5747 1.7873 5.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1012 -175.2653 -177.0711 -10.5543 3.5969 2.9805

JOB |

Energies

Energy Value Units
SCF Done: -1965.38151762 Eh

Energy Value Units
HF -1965.3815176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3992 -1.5747 1.7873 5.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1012 -175.2653 -177.0711 -10.5543 3.5969 2.9805

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1965.49409144 Eh

Energy Value Units
HF -1965.4940914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2408 -1.4168 1.5964 5.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1015 -174.9325 -176.6197 -10.3138 3.5684 2.5576

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