GENERAL INFO

Title: fluazinam_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424229
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H4Cl2F6N4O4
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: -2537.52144246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2670 1.7318 0.1228 1.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2487 -193.7896 -182.3179 -6.8473 1.4110 6.8879

JOB |

Energies

Energy Value Units
SCF Done: -2537.52144246 Eh
Zero-point correction 0.178672 Eh
Thermal correction to Energy 0.203565 Eh
Thermal correction to Enthalpy 0.204510 Eh
Thermal correction to Gibbs Free Energy 0.120575 Eh
Sum of electronic and zero-point Energies -2537.342770 Eh
Sum of electronic and thermal Energies -2537.317877 Eh
Sum of electronic and thermal Enthalpies -2537.316933 Eh
Sum of electronic and thermal Free Energies -2537.400867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2670 1.7318 0.1228 1.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2487 -193.7896 -182.3179 -6.8473 1.4110 6.8879

JOB |

Energies

Energy Value Units
SCF Done: -2537.52144246 Eh

Energy Value Units
HF -2537.5214425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2670 1.7318 0.1228 1.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2487 -193.7896 -182.3179 -6.8473 1.4110 6.8879

JOB |

Energies

Energy Value Units
SCF Done: -2537.52144246 Eh

Energy Value Units
HF -2537.5214425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2670 1.7318 0.1228 1.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2487 -193.7896 -182.3179 -6.8473 1.4110 6.8879

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2537.64236886 Eh

Energy Value Units
HF -2537.6423689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2543 1.6826 0.0903 1.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0208 -192.0167 -180.8955 -6.7977 1.2284 6.8209

Report data Creative Commons License
This HTML file Creative Commons License