GENERAL INFO

Title: Dicofol_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352351
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H9Cl5O
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: -2915.45139780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7463 0.2045 -0.7822 1.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6843 -160.9488 -142.8421 -2.1112 -2.8274 -0.5204

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Energies

Energy Value Units
SCF Done: -2915.45139780 Eh
Zero-point correction 0.193150 Eh
Thermal correction to Energy 0.211677 Eh
Thermal correction to Enthalpy 0.212621 Eh
Thermal correction to Gibbs Free Energy 0.144853 Eh
Sum of electronic and zero-point Energies -2915.258248 Eh
Sum of electronic and thermal Energies -2915.239720 Eh
Sum of electronic and thermal Enthalpies -2915.238776 Eh
Sum of electronic and thermal Free Energies -2915.306545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7463 0.2045 -0.7822 1.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6843 -160.9488 -142.8421 -2.1113 -2.8274 -0.5204

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Energies

Energy Value Units
SCF Done: -2915.45139780 Eh

Energy Value Units
HF -2915.4513978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7463 0.2045 -0.7822 1.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6843 -160.9488 -142.8421 -2.1113 -2.8274 -0.5204

JOB |

Energies

Energy Value Units
SCF Done: -2915.45139780 Eh

Energy Value Units
HF -2915.4513978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7463 0.2045 -0.7822 1.9243

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6843 -160.9488 -142.8421 -2.1113 -2.8274 -0.5204

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2915.51692610 Eh

Energy Value Units
HF -2915.5169261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6494 0.3343 -0.8194 1.8719

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4961 -160.2157 -142.2905 -2.0479 -2.7391 -0.5070

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