GENERAL INFO

Title: propanil_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403065
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H9Cl2NO
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: -1398.99380343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5957 4.3516 -0.0030 5.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9777 -86.8117 -92.7737 16.7570 -0.0094 0.0004

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Energies

Energy Value Units
SCF Done: -1398.99380343 Eh
Zero-point correction 0.163662 Eh
Thermal correction to Energy 0.175714 Eh
Thermal correction to Enthalpy 0.176658 Eh
Thermal correction to Gibbs Free Energy 0.123406 Eh
Sum of electronic and zero-point Energies -1398.830142 Eh
Sum of electronic and thermal Energies -1398.818089 Eh
Sum of electronic and thermal Enthalpies -1398.817145 Eh
Sum of electronic and thermal Free Energies -1398.870398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5957 4.3516 -0.0030 5.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9777 -86.8117 -92.7737 16.7570 -0.0094 0.0004

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Energies

Energy Value Units
SCF Done: -1398.99380343 Eh

Energy Value Units
HF -1398.9938034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5957 4.3516 -0.0030 5.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9777 -86.8117 -92.7737 16.7570 -0.0094 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1398.99380343 Eh

Energy Value Units
HF -1398.9938034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5957 4.3516 -0.0030 5.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9777 -86.8117 -92.7737 16.7570 -0.0094 0.0004

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1399.03698330 Eh

Energy Value Units
HF -1399.0369833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6210 4.3000 -0.0029 5.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7733 -86.7865 -92.2898 16.5478 -0.0092 0.0004

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