GENERAL INFO

Title: fluoxastrobin_E_CONF27_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424170
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: -1274.66522869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5670 -3.4550 3.6723 5.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8726 -142.5482 -130.6301 -16.3209 14.7679 13.5679

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Energies

Energy Value Units
SCF Done: -1274.66522869 Eh
Zero-point correction 0.277637 Eh
Thermal correction to Energy 0.299218 Eh
Thermal correction to Enthalpy 0.300163 Eh
Thermal correction to Gibbs Free Energy 0.224462 Eh
Sum of electronic and zero-point Energies -1274.387591 Eh
Sum of electronic and thermal Energies -1274.366010 Eh
Sum of electronic and thermal Enthalpies -1274.365066 Eh
Sum of electronic and thermal Free Energies -1274.440767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5670 -3.4550 3.6723 5.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8726 -142.5482 -130.6301 -16.3210 14.7679 13.5679

JOB |

Energies

Energy Value Units
SCF Done: -1274.66522869 Eh

Energy Value Units
HF -1274.6652287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5670 -3.4550 3.6723 5.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8726 -142.5482 -130.6301 -16.3210 14.7679 13.5679

JOB |

Energies

Energy Value Units
SCF Done: -1274.66522869 Eh

Energy Value Units
HF -1274.6652287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5670 -3.4550 3.6723 5.2800

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8726 -142.5482 -130.6301 -16.3210 14.7679 13.5679

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1274.75507737 Eh

Energy Value Units
HF -1274.7550774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3994 -3.3361 3.6009 5.1044

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1394 -141.8980 -130.3378 -16.3023 14.7526 13.0848

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