GENERAL INFO

Title: azafenidin_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365492
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: -1814.79569498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3351 6.3130 -1.1832 9.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1780 -133.8116 -146.0078 -4.3427 7.7849 8.8372

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Energies

Energy Value Units
SCF Done: -1814.79569498 Eh
Zero-point correction 0.259835 Eh
Thermal correction to Energy 0.279521 Eh
Thermal correction to Enthalpy 0.280465 Eh
Thermal correction to Gibbs Free Energy 0.209061 Eh
Sum of electronic and zero-point Energies -1814.535860 Eh
Sum of electronic and thermal Energies -1814.516174 Eh
Sum of electronic and thermal Enthalpies -1814.515230 Eh
Sum of electronic and thermal Free Energies -1814.586634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3351 6.3130 -1.1832 9.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1780 -133.8116 -146.0078 -4.3427 7.7849 8.8372

JOB |

Energies

Energy Value Units
SCF Done: -1814.79569498 Eh

Energy Value Units
HF -1814.795695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3351 6.3130 -1.1832 9.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1780 -133.8116 -146.0078 -4.3427 7.7849 8.8372

JOB |

Energies

Energy Value Units
SCF Done: -1814.79569498 Eh

Energy Value Units
HF -1814.795695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3351 6.3130 -1.1832 9.0215

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1780 -133.8116 -146.0078 -4.3427 7.7849 8.8372

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1814.86779837 Eh

Energy Value Units
HF -1814.8677984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1999 6.3042 -1.1728 8.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6447 -133.8295 -145.5207 -4.2604 7.9480 8.7614

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