GENERAL INFO

Title: oxaziclomefone_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379745
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: -1899.55444007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4135 6.7295 1.3705 7.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7176 -144.2485 -163.0625 -7.2053 3.5376 -7.4134

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Energies

Energy Value Units
SCF Done: -1899.55444007 Eh
Zero-point correction 0.345745 Eh
Thermal correction to Energy 0.368599 Eh
Thermal correction to Enthalpy 0.369544 Eh
Thermal correction to Gibbs Free Energy 0.291501 Eh
Sum of electronic and zero-point Energies -1899.208695 Eh
Sum of electronic and thermal Energies -1899.185841 Eh
Sum of electronic and thermal Enthalpies -1899.184897 Eh
Sum of electronic and thermal Free Energies -1899.262939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4135 6.7295 1.3705 7.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7176 -144.2485 -163.0625 -7.2053 3.5376 -7.4134

JOB |

Energies

Energy Value Units
SCF Done: -1899.55444007 Eh

Energy Value Units
HF -1899.5544401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4135 6.7295 1.3705 7.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7176 -144.2485 -163.0625 -7.2053 3.5376 -7.4134

JOB |

Energies

Energy Value Units
SCF Done: -1899.55444007 Eh

Energy Value Units
HF -1899.5544401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4135 6.7295 1.3705 7.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7176 -144.2485 -163.0625 -7.2053 3.5376 -7.4134

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1899.63084962 Eh

Energy Value Units
HF -1899.6308496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3849 6.7419 1.4306 7.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7326 -144.1447 -162.8690 -7.0061 3.5197 -7.0405

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