GENERAL INFO

Title: azafenidin_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365499
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

JOB |

Energies

Energy Value Units
SCF Done: -1814.80146500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7656 3.8773 -2.7861 8.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8461 -132.4828 -151.9084 0.8598 2.9595 -6.6428

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Energies

Energy Value Units
SCF Done: -1814.80146500 Eh
Zero-point correction 0.260055 Eh
Thermal correction to Energy 0.279783 Eh
Thermal correction to Enthalpy 0.280727 Eh
Thermal correction to Gibbs Free Energy 0.209601 Eh
Sum of electronic and zero-point Energies -1814.541410 Eh
Sum of electronic and thermal Energies -1814.521682 Eh
Sum of electronic and thermal Enthalpies -1814.520738 Eh
Sum of electronic and thermal Free Energies -1814.591864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7656 3.8773 -2.7861 8.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8461 -132.4829 -151.9084 0.8598 2.9595 -6.6428

JOB |

Energies

Energy Value Units
SCF Done: -1814.80146500 Eh

Energy Value Units
HF -1814.801465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7656 3.8773 -2.7861 8.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8461 -132.4828 -151.9084 0.8599 2.9595 -6.6428

JOB |

Energies

Energy Value Units
SCF Done: -1814.80146500 Eh

Energy Value Units
HF -1814.801465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7656 3.8773 -2.7861 8.2807

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8461 -132.4828 -151.9084 0.8599 2.9595 -6.6428

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1814.87401411 Eh

Energy Value Units
HF -1814.8740141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6468 3.8232 -2.7965 8.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4052 -132.7081 -151.3631 0.8642 3.0070 -6.5759

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