GENERAL INFO

Title: fluoxastrobin_Z_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424157
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClFN4O5
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: -1965.38151752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3979 -1.5729 1.7917 5.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0839 -175.2538 -177.0813 -10.5400 3.6152 2.9989

JOB |

Energies

Energy Value Units
SCF Done: -1965.38151752 Eh
Zero-point correction 0.347671 Eh
Thermal correction to Energy 0.375073 Eh
Thermal correction to Enthalpy 0.376017 Eh
Thermal correction to Gibbs Free Energy 0.287231 Eh
Sum of electronic and zero-point Energies -1965.033846 Eh
Sum of electronic and thermal Energies -1965.006445 Eh
Sum of electronic and thermal Enthalpies -1965.005501 Eh
Sum of electronic and thermal Free Energies -1965.094287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3979 -1.5729 1.7917 5.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0839 -175.2538 -177.0813 -10.5400 3.6152 2.9989

JOB |

Energies

Energy Value Units
SCF Done: -1965.38151752 Eh

Energy Value Units
HF -1965.3815175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3979 -1.5729 1.7917 5.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0839 -175.2538 -177.0813 -10.5400 3.6152 2.9989

JOB |

Energies

Energy Value Units
SCF Done: -1965.38151752 Eh

Energy Value Units
HF -1965.3815175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3979 -1.5729 1.7917 5.9010

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0839 -175.2538 -177.0813 -10.5400 3.6152 2.9989

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1965.49409144 Eh

Energy Value Units
HF -1965.4940914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2395 -1.4150 1.6006 5.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0847 -174.9217 -176.6292 -10.3000 3.5860 2.5755

Report data Creative Commons License
This HTML file Creative Commons License