GENERAL INFO

Title: quintozene_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398415
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6Cl5NO2
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: -2734.96199075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4829 0.0001 -0.0002 3.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8382 -108.3385 -116.1566 -0.0001 0.0005 0.0764

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Energies

Energy Value Units
SCF Done: -2734.96199075 Eh
Zero-point correction 0.053228 Eh
Thermal correction to Energy 0.066705 Eh
Thermal correction to Enthalpy 0.067649 Eh
Thermal correction to Gibbs Free Energy 0.009395 Eh
Sum of electronic and zero-point Energies -2734.908762 Eh
Sum of electronic and thermal Energies -2734.895286 Eh
Sum of electronic and thermal Enthalpies -2734.894342 Eh
Sum of electronic and thermal Free Energies -2734.952595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4829 0.0001 -0.0002 3.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8382 -108.3385 -116.1566 -0.0001 0.0005 0.0764

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Energies

Energy Value Units
SCF Done: -2734.96199075 Eh

Energy Value Units
HF -2734.9619907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4829 0.0001 -0.0002 3.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8382 -108.3385 -116.1566 -0.0001 0.0005 0.0764

JOB |

Energies

Energy Value Units
SCF Done: -2734.96199075 Eh

Energy Value Units
HF -2734.9619907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4829 0.0001 -0.0002 3.4829

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8382 -108.3385 -116.1566 -0.0001 0.0005 0.0764

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2735.02240395 Eh

Energy Value Units
HF -2735.0224039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3382 0.0001 -0.0002 3.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7320 -107.9698 -115.1690 -0.0001 0.0005 0.0681

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