GENERAL INFO

Title: fluoxastrobin_E_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424173
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1274.66626821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2576 -5.4100 4.7750 7.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6815 -119.7338 -132.6428 -9.9569 -9.7436 -1.0423

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Energies

Energy Value Units
SCF Done: -1274.66626821 Eh
Zero-point correction 0.277707 Eh
Thermal correction to Energy 0.299269 Eh
Thermal correction to Enthalpy 0.300213 Eh
Thermal correction to Gibbs Free Energy 0.224816 Eh
Sum of electronic and zero-point Energies -1274.388561 Eh
Sum of electronic and thermal Energies -1274.366999 Eh
Sum of electronic and thermal Enthalpies -1274.366055 Eh
Sum of electronic and thermal Free Energies -1274.441452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2576 -5.4100 4.7750 7.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6815 -119.7338 -132.6428 -9.9569 -9.7436 -1.0423

JOB |

Energies

Energy Value Units
SCF Done: -1274.66626821 Eh

Energy Value Units
HF -1274.6662682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2576 -5.4100 4.7750 7.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6815 -119.7338 -132.6428 -9.9569 -9.7436 -1.0423

JOB |

Energies

Energy Value Units
SCF Done: -1274.66626821 Eh

Energy Value Units
HF -1274.6662682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2576 -5.4100 4.7750 7.5607

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6815 -119.7338 -132.6428 -9.9569 -9.7436 -1.0423

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1274.75599153 Eh

Energy Value Units
HF -1274.7559915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2966 -5.2425 4.5675 7.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6763 -119.4870 -132.2870 -9.8749 -9.4473 -1.2652

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