GENERAL INFO

Title: Tetradifon_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342987
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H6Cl4O2S
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

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Energies

Energy Value Units
SCF Done: -2850.58470531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5126 -5.1314 -0.7051 5.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8782 -161.6861 -142.0025 -0.4957 -0.9552 -3.8146

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Energies

Energy Value Units
SCF Done: -2850.58470531 Eh
Zero-point correction 0.151759 Eh
Thermal correction to Energy 0.169102 Eh
Thermal correction to Enthalpy 0.170046 Eh
Thermal correction to Gibbs Free Energy 0.103698 Eh
Sum of electronic and zero-point Energies -2850.432947 Eh
Sum of electronic and thermal Energies -2850.415604 Eh
Sum of electronic and thermal Enthalpies -2850.414660 Eh
Sum of electronic and thermal Free Energies -2850.481007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5126 -5.1314 -0.7051 5.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8782 -161.6861 -142.0025 -0.4957 -0.9552 -3.8146

JOB |

Energies

Energy Value Units
SCF Done: -2850.58470531 Eh

Energy Value Units
HF -2850.5847053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5126 -5.1314 -0.7051 5.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8782 -161.6861 -142.0025 -0.4957 -0.9552 -3.8146

JOB |

Energies

Energy Value Units
SCF Done: -2850.58470531 Eh

Energy Value Units
HF -2850.5847053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5126 -5.1314 -0.7051 5.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8782 -161.6861 -142.0025 -0.4957 -0.9552 -3.8146

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2850.69639021 Eh

Energy Value Units
HF -2850.6963902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5095 -4.8754 -0.6597 4.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4104 -160.2317 -141.0862 -0.5442 -0.8343 -3.5907

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