GENERAL INFO

Title: fluquinconazole_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432305
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H8Cl2FN5O
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: -1984.13381408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7890 1.7416 -0.5555 2.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4140 -175.7600 -149.4737 -13.9850 -4.6283 2.4283

JOB |

Energies

Energy Value Units
SCF Done: -1984.13381408 Eh
Zero-point correction 0.219481 Eh
Thermal correction to Energy 0.239015 Eh
Thermal correction to Enthalpy 0.239959 Eh
Thermal correction to Gibbs Free Energy 0.168703 Eh
Sum of electronic and zero-point Energies -1983.914333 Eh
Sum of electronic and thermal Energies -1983.894799 Eh
Sum of electronic and thermal Enthalpies -1983.893855 Eh
Sum of electronic and thermal Free Energies -1983.965111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7890 1.7416 -0.5555 2.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4140 -175.7600 -149.4737 -13.9850 -4.6283 2.4283

JOB |

Energies

Energy Value Units
SCF Done: -1984.13381408 Eh

Energy Value Units
HF -1984.1338141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7890 1.7416 -0.5555 2.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4140 -175.7600 -149.4737 -13.9850 -4.6283 2.4283

JOB |

Energies

Energy Value Units
SCF Done: -1984.13381408 Eh

Energy Value Units
HF -1984.1338141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7890 1.7416 -0.5555 2.5578

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4140 -175.7600 -149.4737 -13.9850 -4.6283 2.4283

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1984.21908427 Eh

Energy Value Units
HF -1984.2190843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8264 1.7076 -0.5349 2.5569

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5384 -174.7186 -148.9997 -13.3514 -4.5355 2.3417

Report data Creative Commons License
This HTML file Creative Commons License