GENERAL INFO

Title: oxaziclomefone_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379746
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: -1899.55543267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3453 6.6726 1.4567 7.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2379 -142.8005 -170.3209 3.7944 -4.7477 -5.3777

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Energies

Energy Value Units
SCF Done: -1899.55543267 Eh
Zero-point correction 0.345783 Eh
Thermal correction to Energy 0.368633 Eh
Thermal correction to Enthalpy 0.369577 Eh
Thermal correction to Gibbs Free Energy 0.290806 Eh
Sum of electronic and zero-point Energies -1899.209649 Eh
Sum of electronic and thermal Energies -1899.186800 Eh
Sum of electronic and thermal Enthalpies -1899.185855 Eh
Sum of electronic and thermal Free Energies -1899.264627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3453 6.6726 1.4567 7.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2379 -142.8005 -170.3209 3.7944 -4.7477 -5.3777

JOB |

Energies

Energy Value Units
SCF Done: -1899.55543267 Eh

Energy Value Units
HF -1899.5554327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3453 6.6726 1.4567 7.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2379 -142.8005 -170.3209 3.7944 -4.7477 -5.3777

JOB |

Energies

Energy Value Units
SCF Done: -1899.55543267 Eh

Energy Value Units
HF -1899.5554327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3453 6.6726 1.4567 7.2212

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2379 -142.8005 -170.3209 3.7944 -4.7477 -5.3777

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1899.63182664 Eh

Energy Value Units
HF -1899.6318266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3018 6.6878 1.5076 7.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4459 -142.7716 -169.8537 3.7166 -4.6526 -5.0934

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