GENERAL INFO

Title: azafenidin_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365498
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: -1814.80196399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3965 5.4693 -3.1336 8.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9156 -130.8970 -148.5271 -2.4727 1.6531 2.6918

JOB |

Energies

Energy Value Units
SCF Done: -1814.80196400 Eh
Zero-point correction 0.259785 Eh
Thermal correction to Energy 0.279517 Eh
Thermal correction to Enthalpy 0.280461 Eh
Thermal correction to Gibbs Free Energy 0.208927 Eh
Sum of electronic and zero-point Energies -1814.542179 Eh
Sum of electronic and thermal Energies -1814.522447 Eh
Sum of electronic and thermal Enthalpies -1814.521503 Eh
Sum of electronic and thermal Free Energies -1814.593037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3965 5.4693 -3.1336 8.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9156 -130.8970 -148.5271 -2.4727 1.6531 2.6918

JOB |

Energies

Energy Value Units
SCF Done: -1814.80196399 Eh

Energy Value Units
HF -1814.801964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3965 5.4693 -3.1336 8.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9156 -130.8970 -148.5271 -2.4727 1.6531 2.6918

JOB |

Energies

Energy Value Units
SCF Done: -1814.80196400 Eh

Energy Value Units
HF -1814.801964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3965 5.4693 -3.1336 8.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9156 -130.8970 -148.5271 -2.4727 1.6531 2.6918

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1814.87437030 Eh

Energy Value Units
HF -1814.8743703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2665 5.4571 -3.1531 8.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4255 -130.9671 -148.0231 -2.2859 1.6826 2.7132

Report data Creative Commons License
This HTML file Creative Commons License