GENERAL INFO

Title: azafenidin_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365497
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: -1814.80186989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0814 6.0633 -0.9551 8.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9757 -134.4444 -145.7652 -4.2843 7.2912 8.0653

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Energies

Energy Value Units
SCF Done: -1814.80186989 Eh
Zero-point correction 0.259939 Eh
Thermal correction to Energy 0.279641 Eh
Thermal correction to Enthalpy 0.280585 Eh
Thermal correction to Gibbs Free Energy 0.208980 Eh
Sum of electronic and zero-point Energies -1814.541931 Eh
Sum of electronic and thermal Energies -1814.522229 Eh
Sum of electronic and thermal Enthalpies -1814.521285 Eh
Sum of electronic and thermal Free Energies -1814.592890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0814 6.0633 -0.9551 8.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9757 -134.4444 -145.7652 -4.2843 7.2912 8.0653

JOB |

Energies

Energy Value Units
SCF Done: -1814.80186989 Eh

Energy Value Units
HF -1814.8018699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0814 6.0633 -0.9551 8.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9757 -134.4444 -145.7652 -4.2843 7.2912 8.0653

JOB |

Energies

Energy Value Units
SCF Done: -1814.80186989 Eh

Energy Value Units
HF -1814.8018699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0814 6.0633 -0.9551 8.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9757 -134.4444 -145.7652 -4.2843 7.2912 8.0653

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1814.87423936 Eh

Energy Value Units
HF -1814.8742394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9474 6.0469 -0.9506 8.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4920 -134.4837 -145.2855 -4.1675 7.4259 7.9602

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