GENERAL INFO

Title: azafenidin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365495
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1814.79569490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3346 6.3127 -1.1836 9.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1756 -133.8044 -146.0143 4.3383 -7.7834 8.8356

JOB |

Energies

Energy Value Units
SCF Done: -1814.79569490 Eh
Zero-point correction 0.259836 Eh
Thermal correction to Energy 0.279522 Eh
Thermal correction to Enthalpy 0.280467 Eh
Thermal correction to Gibbs Free Energy 0.209062 Eh
Sum of electronic and zero-point Energies -1814.535859 Eh
Sum of electronic and thermal Energies -1814.516173 Eh
Sum of electronic and thermal Enthalpies -1814.515228 Eh
Sum of electronic and thermal Free Energies -1814.586633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3346 6.3127 -1.1836 9.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1756 -133.8044 -146.0143 4.3383 -7.7834 8.8356

JOB |

Energies

Energy Value Units
SCF Done: -1814.79569490 Eh

Energy Value Units
HF -1814.7956949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3346 6.3127 -1.1836 9.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1756 -133.8044 -146.0143 4.3383 -7.7834 8.8356

JOB |

Energies

Energy Value Units
SCF Done: -1814.79569490 Eh

Energy Value Units
HF -1814.7956949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3346 6.3127 -1.1836 9.0210

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1756 -133.8044 -146.0143 4.3383 -7.7834 8.8356

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1814.86779897 Eh

Energy Value Units
HF -1814.867799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1994 6.3039 -1.1734 8.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6423 -133.8223 -145.5272 4.2560 -7.9465 8.7599

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