GENERAL INFO

Title: chlorthaldimethy_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279102
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H6Cl4O4
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: -2526.69317929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0041 5.1675 5.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4666 -129.3040 -136.9081 -0.0064 -0.0007 0.0022

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Energies

Energy Value Units
SCF Done: -2526.69317929 Eh
Zero-point correction 0.145145 Eh
Thermal correction to Energy 0.164077 Eh
Thermal correction to Enthalpy 0.165021 Eh
Thermal correction to Gibbs Free Energy 0.094372 Eh
Sum of electronic and zero-point Energies -2526.548034 Eh
Sum of electronic and thermal Energies -2526.529103 Eh
Sum of electronic and thermal Enthalpies -2526.528158 Eh
Sum of electronic and thermal Free Energies -2526.598807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0041 5.1675 5.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4666 -129.3040 -136.9081 -0.0064 -0.0007 0.0022

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Energies

Energy Value Units
SCF Done: -2526.69317929 Eh

Energy Value Units
HF -2526.6931793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0041 5.1675 5.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4666 -129.3040 -136.9081 -0.0064 -0.0007 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -2526.69317929 Eh

Energy Value Units
HF -2526.6931793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0041 5.1675 5.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4666 -129.3040 -136.9081 -0.0064 -0.0007 0.0022

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2526.76452397 Eh

Energy Value Units
HF -2526.764524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0041 5.2362 5.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4049 -128.8984 -135.7994 -0.0065 -0.0007 0.0018

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