GENERAL INFO

Title: dichlobentiazox_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400683
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H6Cl2N2O3S2
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: -2474.98606488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0753 7.6888 -0.0945 7.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6340 -147.6714 -149.8647 -45.8903 0.0715 -0.0379

JOB |

Energies

Energy Value Units
SCF Done: -2474.98606488 Eh
Zero-point correction 0.159682 Eh
Thermal correction to Energy 0.177261 Eh
Thermal correction to Enthalpy 0.178205 Eh
Thermal correction to Gibbs Free Energy 0.109841 Eh
Sum of electronic and zero-point Energies -2474.826383 Eh
Sum of electronic and thermal Energies -2474.808804 Eh
Sum of electronic and thermal Enthalpies -2474.807860 Eh
Sum of electronic and thermal Free Energies -2474.876224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0753 7.6888 -0.0945 7.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6339 -147.6714 -149.8647 -45.8903 0.0715 -0.0379

JOB |

Energies

Energy Value Units
SCF Done: -2474.98606488 Eh

Energy Value Units
HF -2474.9860649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0753 7.6888 -0.0945 7.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6340 -147.6715 -149.8647 -45.8903 0.0715 -0.0379

JOB |

Energies

Energy Value Units
SCF Done: -2474.98606488 Eh

Energy Value Units
HF -2474.9860649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0753 7.6888 -0.0945 7.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6340 -147.6715 -149.8647 -45.8903 0.0715 -0.0379

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2475.11562536 Eh

Energy Value Units
HF -2475.1156254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9026 7.5167 -0.0913 7.5712

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0255 -146.3713 -148.4992 -43.8623 0.0742 -0.0382

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