GENERAL INFO

Title: oxaziclomefone_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379744
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H19Cl2NO2
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: -1899.55444001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4135 6.7297 1.3700 7.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7176 -144.2502 -163.0601 -7.2054 3.5398 -7.4140

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Energies

Energy Value Units
SCF Done: -1899.55444001 Eh
Zero-point correction 0.345744 Eh
Thermal correction to Energy 0.368598 Eh
Thermal correction to Enthalpy 0.369543 Eh
Thermal correction to Gibbs Free Energy 0.291500 Eh
Sum of electronic and zero-point Energies -1899.208696 Eh
Sum of electronic and thermal Energies -1899.185842 Eh
Sum of electronic and thermal Enthalpies -1899.184897 Eh
Sum of electronic and thermal Free Energies -1899.262940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4135 6.7297 1.3700 7.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7176 -144.2502 -163.0601 -7.2054 3.5398 -7.4140

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Energies

Energy Value Units
SCF Done: -1899.55444001 Eh

Energy Value Units
HF -1899.55444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4135 6.7297 1.3700 7.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7176 -144.2502 -163.0601 -7.2054 3.5398 -7.4140

JOB |

Energies

Energy Value Units
SCF Done: -1899.55444001 Eh

Energy Value Units
HF -1899.55444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4135 6.7297 1.3700 7.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7176 -144.2502 -163.0601 -7.2054 3.5398 -7.4140

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1899.63084926 Eh

Energy Value Units
HF -1899.6308493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3849 6.7420 1.4301 7.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7327 -144.1465 -162.8667 -7.0062 3.5218 -7.0412

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