GENERAL INFO

Title: oxaziclomefone_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379747
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

JOB |

Energies

Energy Value Units
SCF Done: -1899.55543311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3484 6.6722 1.4614 7.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2310 -142.7756 -170.3363 -3.8081 4.7096 -5.3615

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Energies

Energy Value Units
SCF Done: -1899.55543311 Eh
Zero-point correction 0.345784 Eh
Thermal correction to Energy 0.368635 Eh
Thermal correction to Enthalpy 0.369579 Eh
Thermal correction to Gibbs Free Energy 0.290824 Eh
Sum of electronic and zero-point Energies -1899.209650 Eh
Sum of electronic and thermal Energies -1899.186799 Eh
Sum of electronic and thermal Enthalpies -1899.185854 Eh
Sum of electronic and thermal Free Energies -1899.264609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3484 6.6722 1.4614 7.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2310 -142.7756 -170.3363 -3.8081 4.7096 -5.3615

JOB |

Energies

Energy Value Units
SCF Done: -1899.55543311 Eh

Energy Value Units
HF -1899.5554331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3484 6.6722 1.4614 7.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2310 -142.7756 -170.3363 -3.8081 4.7096 -5.3615

JOB |

Energies

Energy Value Units
SCF Done: -1899.55543311 Eh

Energy Value Units
HF -1899.5554331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3484 6.6722 1.4614 7.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2310 -142.7756 -170.3363 -3.8081 4.7096 -5.3615

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1899.63182747 Eh

Energy Value Units
HF -1899.6318275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3050 6.6874 1.5124 7.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4383 -142.7475 -169.8682 -3.7295 4.6153 -5.0766

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