GENERAL INFO

Title: fluoxastrobin_E_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233757
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: -1274.66696096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6430 1.9132 -4.4823 4.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8700 -113.7454 -150.0504 -11.2218 20.3567 3.3483

JOB |

Energies

Energy Value Units
SCF Done: -1274.66696096 Eh
Zero-point correction 0.277883 Eh
Thermal correction to Energy 0.299323 Eh
Thermal correction to Enthalpy 0.300268 Eh
Thermal correction to Gibbs Free Energy 0.226125 Eh
Sum of electronic and zero-point Energies -1274.389078 Eh
Sum of electronic and thermal Energies -1274.367638 Eh
Sum of electronic and thermal Enthalpies -1274.366693 Eh
Sum of electronic and thermal Free Energies -1274.440836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6430 1.9132 -4.4823 4.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8700 -113.7455 -150.0504 -11.2218 20.3567 3.3483

JOB |

Energies

Energy Value Units
SCF Done: -1274.66696096 Eh

Energy Value Units
HF -1274.666961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6430 1.9132 -4.4823 4.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8700 -113.7455 -150.0504 -11.2218 20.3567 3.3483

JOB |

Energies

Energy Value Units
SCF Done: -1274.66696096 Eh

Energy Value Units
HF -1274.666961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6430 1.9132 -4.4823 4.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8700 -113.7455 -150.0504 -11.2218 20.3567 3.3483

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1274.75666776 Eh

Energy Value Units
HF -1274.7566678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7313 1.9141 -4.3374 4.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1931 -114.1616 -149.1212 -11.0405 20.2669 3.2852

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