GENERAL INFO

Title: nuarimol_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432073
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H12ClFN2O
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: -1400.11607977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1034 -5.4085 -2.3424 5.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9920 -130.0450 -133.2831 15.7492 -3.5838 0.3710

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Energies

Energy Value Units
SCF Done: -1400.11607977 Eh
Zero-point correction 0.252805 Eh
Thermal correction to Energy 0.270397 Eh
Thermal correction to Enthalpy 0.271341 Eh
Thermal correction to Gibbs Free Energy 0.206492 Eh
Sum of electronic and zero-point Energies -1399.863275 Eh
Sum of electronic and thermal Energies -1399.845683 Eh
Sum of electronic and thermal Enthalpies -1399.844738 Eh
Sum of electronic and thermal Free Energies -1399.909588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1034 -5.4085 -2.3424 5.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9920 -130.0450 -133.2831 15.7492 -3.5838 0.3710

JOB |

Energies

Energy Value Units
SCF Done: -1400.11607977 Eh

Energy Value Units
HF -1400.1160798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1034 -5.4085 -2.3424 5.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9920 -130.0450 -133.2831 15.7492 -3.5838 0.3710

JOB |

Energies

Energy Value Units
SCF Done: -1400.11607977 Eh

Energy Value Units
HF -1400.1160798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1034 -5.4085 -2.3424 5.8949

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9920 -130.0450 -133.2831 15.7492 -3.5838 0.3710

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.18403421 Eh

Energy Value Units
HF -1400.1840342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0451 -5.2787 -2.3319 5.7710

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7826 -129.9295 -132.8404 15.2673 -3.3645 0.3424

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