GENERAL INFO

Title: fluoxastrobin_E_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233760
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: -1274.66524602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5858 4.7686 -2.4597 5.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3856 -145.1274 -127.1780 19.1533 -10.3063 9.5342

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Energies

Energy Value Units
SCF Done: -1274.66524602 Eh
Zero-point correction 0.277800 Eh
Thermal correction to Energy 0.298334 Eh
Thermal correction to Enthalpy 0.299278 Eh
Thermal correction to Gibbs Free Energy 0.228205 Eh
Sum of electronic and zero-point Energies -1274.387446 Eh
Sum of electronic and thermal Energies -1274.366912 Eh
Sum of electronic and thermal Enthalpies -1274.365968 Eh
Sum of electronic and thermal Free Energies -1274.437041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5858 4.7686 -2.4597 5.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3856 -145.1274 -127.1780 19.1533 -10.3063 9.5342

JOB |

Energies

Energy Value Units
SCF Done: -1274.66524602 Eh

Energy Value Units
HF -1274.665246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5858 4.7686 -2.4597 5.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3856 -145.1274 -127.1780 19.1533 -10.3063 9.5342

JOB |

Energies

Energy Value Units
SCF Done: -1274.66524602 Eh

Energy Value Units
HF -1274.665246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5858 4.7686 -2.4597 5.5950

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3856 -145.1274 -127.1780 19.1533 -10.3063 9.5342

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1274.75505379 Eh

Energy Value Units
HF -1274.7550538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4257 4.6085 -2.4421 5.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6159 -144.4699 -127.0172 19.1303 -10.3381 9.1632

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