GENERAL INFO

Title: chlorthaldimethy_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/279103
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

JOB |

Energies

Energy Value Units
SCF Done: -2526.69317929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0025 5.1677 5.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4686 -129.3042 -136.9056 -0.0001 0.0002 0.0029

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Energies

Energy Value Units
SCF Done: -2526.69317929 Eh
Zero-point correction 0.145145 Eh
Thermal correction to Energy 0.164076 Eh
Thermal correction to Enthalpy 0.165021 Eh
Thermal correction to Gibbs Free Energy 0.094372 Eh
Sum of electronic and zero-point Energies -2526.548035 Eh
Sum of electronic and thermal Energies -2526.529103 Eh
Sum of electronic and thermal Enthalpies -2526.528159 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
0.0001 -0.0025 5.1677 5.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4686 -129.3042 -136.9056 -0.0001 0.0002 0.0029

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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
0.0001 -0.0025 5.1677 5.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4686 -129.3042 -136.9056 -0.0001 0.0002 0.0029

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
0.0001 -0.0025 5.1677 5.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4686 -129.3042 -136.9056 -0.0001 0.0002 0.0029

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2526.76452355 Eh

Energy Value Units
HF -2526.7645235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0025 5.2364 5.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4069 -128.8987 -135.7969 -0.0001 0.0002 0.0026

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