GENERAL INFO

Title: flutianil_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275992
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H14F4N2OS2
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: -2113.38325540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3833 2.0648 8.4080 9.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4894 -175.7540 -180.5940 -1.5680 12.9255 -12.5033

JOB |

Energies

Energy Value Units
SCF Done: -2113.38325540 Eh
Zero-point correction 0.295807 Eh
Thermal correction to Energy 0.321480 Eh
Thermal correction to Enthalpy 0.322424 Eh
Thermal correction to Gibbs Free Energy 0.236369 Eh
Sum of electronic and zero-point Energies -2113.087448 Eh
Sum of electronic and thermal Energies -2113.061775 Eh
Sum of electronic and thermal Enthalpies -2113.060831 Eh
Sum of electronic and thermal Free Energies -2113.146886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3833 2.0648 8.4080 9.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4894 -175.7540 -180.5940 -1.5680 12.9255 -12.5033

JOB |

Energies

Energy Value Units
SCF Done: -2113.38325540 Eh

Energy Value Units
HF -2113.3832554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3833 2.0648 8.4080 9.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4894 -175.7540 -180.5940 -1.5680 12.9255 -12.5033

JOB |

Energies

Energy Value Units
SCF Done: -2113.38325540 Eh

Energy Value Units
HF -2113.3832554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3833 2.0648 8.4080 9.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4894 -175.7540 -180.5940 -1.5680 12.9255 -12.5033

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2113.48662238 Eh

Energy Value Units
HF -2113.4866224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3068 1.9258 8.4537 9.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8332 -174.7583 -180.0016 -1.4698 13.1239 -12.1816

Report data Creative Commons License
This HTML file Creative Commons License