GENERAL INFO

Title: azafenidin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365500
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13Cl2N3O2
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: -1814.80174698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5682 2.9077 -3.5299 8.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4042 -134.0731 -145.1483 -0.8641 0.5411 -7.3889

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Energies

Energy Value Units
SCF Done: -1814.80174698 Eh
Zero-point correction 0.259954 Eh
Thermal correction to Energy 0.279670 Eh
Thermal correction to Enthalpy 0.280614 Eh
Thermal correction to Gibbs Free Energy 0.208902 Eh
Sum of electronic and zero-point Energies -1814.541793 Eh
Sum of electronic and thermal Energies -1814.522077 Eh
Sum of electronic and thermal Enthalpies -1814.521133 Eh
Sum of electronic and thermal Free Energies -1814.592845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5682 2.9077 -3.5299 8.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4042 -134.0731 -145.1483 -0.8641 0.5411 -7.3889

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Energies

Energy Value Units
SCF Done: -1814.80174698 Eh

Energy Value Units
HF -1814.801747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5682 2.9077 -3.5299 8.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4042 -134.0731 -145.1483 -0.8641 0.5411 -7.3889

JOB |

Energies

Energy Value Units
SCF Done: -1814.80174698 Eh

Energy Value Units
HF -1814.801747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5682 2.9077 -3.5299 8.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4042 -134.0731 -145.1483 -0.8641 0.5411 -7.3889

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1814.87405306 Eh

Energy Value Units
HF -1814.8740531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4366 2.8761 -3.5534 7.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8764 -134.1158 -144.7062 -1.0342 0.5518 -7.2790

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