GENERAL INFO

Title: fluoxastrobin_E_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233759
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: -1274.66524612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5853 4.7682 -2.4592 5.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3868 -145.1157 -127.1815 -19.1468 10.3024 9.5336

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Energies

Energy Value Units
SCF Done: -1274.66524612 Eh
Zero-point correction 0.277802 Eh
Thermal correction to Energy 0.298335 Eh
Thermal correction to Enthalpy 0.299280 Eh
Thermal correction to Gibbs Free Energy 0.228208 Eh
Sum of electronic and zero-point Energies -1274.387444 Eh
Sum of electronic and thermal Energies -1274.366911 Eh
Sum of electronic and thermal Enthalpies -1274.365966 Eh
Sum of electronic and thermal Free Energies -1274.437038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5853 4.7682 -2.4592 5.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3868 -145.1157 -127.1815 -19.1468 10.3024 9.5336

JOB |

Energies

Energy Value Units
SCF Done: -1274.66524612 Eh

Energy Value Units
HF -1274.6652461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5853 4.7682 -2.4592 5.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3868 -145.1157 -127.1815 -19.1468 10.3024 9.5336

JOB |

Energies

Energy Value Units
SCF Done: -1274.66524612 Eh

Energy Value Units
HF -1274.6652461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5853 4.7682 -2.4592 5.5943

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3868 -145.1157 -127.1815 -19.1468 10.3024 9.5336

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1274.75505465 Eh

Energy Value Units
HF -1274.7550547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4252 4.6081 -2.4417 5.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6169 -144.4589 -127.0204 -19.1237 10.3345 9.1629

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