GENERAL INFO

Title: chloroneb_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398532
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H8Cl2O2
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: -1380.68994702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3183 -70.6669 -86.3151 -19.9855 -0.0039 0.0010

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Energies

Energy Value Units
SCF Done: -1380.68994702 Eh
Zero-point correction 0.145366 Eh
Thermal correction to Energy 0.157513 Eh
Thermal correction to Enthalpy 0.158458 Eh
Thermal correction to Gibbs Free Energy 0.105900 Eh
Sum of electronic and zero-point Energies -1380.544581 Eh
Sum of electronic and thermal Energies -1380.532434 Eh
Sum of electronic and thermal Enthalpies -1380.531489 Eh
Sum of electronic and thermal Free Energies -1380.584047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3183 -70.6669 -86.3151 -19.9855 -0.0039 0.0010

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Energies

Energy Value Units
SCF Done: -1380.68994702 Eh

Energy Value Units
HF -1380.689947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3183 -70.6669 -86.3151 -19.9855 -0.0039 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1380.68994702 Eh

Energy Value Units
HF -1380.689947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0022 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3183 -70.6669 -86.3151 -19.9855 -0.0039 0.0010

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1380.73409059 Eh

Energy Value Units
HF -1380.7340906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5912 -71.3047 -85.9006 -19.6139 -0.0036 0.0009

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