GENERAL INFO

Title: oxaziclomefone_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379742
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1899.54521399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1612 6.9913 2.7526 7.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5614 -140.2709 -172.4241 -4.9734 5.5208 -3.5937

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Energies

Energy Value Units
SCF Done: -1899.54521399 Eh
Zero-point correction 0.345931 Eh
Thermal correction to Energy 0.368674 Eh
Thermal correction to Enthalpy 0.369618 Eh
Thermal correction to Gibbs Free Energy 0.291601 Eh
Sum of electronic and zero-point Energies -1899.199283 Eh
Sum of electronic and thermal Energies -1899.176540 Eh
Sum of electronic and thermal Enthalpies -1899.175596 Eh
Sum of electronic and thermal Free Energies -1899.253613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1612 6.9913 2.7526 7.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5614 -140.2709 -172.4241 -4.9734 5.5208 -3.5937

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Energies

Energy Value Units
SCF Done: -1899.54521399 Eh

Energy Value Units
HF -1899.545214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1612 6.9913 2.7526 7.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5614 -140.2709 -172.4241 -4.9734 5.5208 -3.5937

JOB |

Energies

Energy Value Units
SCF Done: -1899.54521399 Eh

Energy Value Units
HF -1899.545214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1612 6.9913 2.7526 7.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5614 -140.2709 -172.4241 -4.9734 5.5208 -3.5937

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1899.62123212 Eh

Energy Value Units
HF -1899.6212321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1092 7.0205 2.8053 7.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7115 -140.2664 -171.9055 -4.9009 5.3794 -3.3615

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