GENERAL INFO

Title: azafenidin_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365493
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: -1814.79572105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6010 5.1802 -3.7503 9.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5138 -129.1642 -149.5700 -1.2738 2.0833 1.1040

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Energies

Energy Value Units
SCF Done: -1814.79572105 Eh
Zero-point correction 0.259795 Eh
Thermal correction to Energy 0.279501 Eh
Thermal correction to Enthalpy 0.280445 Eh
Thermal correction to Gibbs Free Energy 0.208987 Eh
Sum of electronic and zero-point Energies -1814.535926 Eh
Sum of electronic and thermal Energies -1814.516220 Eh
Sum of electronic and thermal Enthalpies -1814.515276 Eh
Sum of electronic and thermal Free Energies -1814.586734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6010 5.1802 -3.7503 9.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5138 -129.1642 -149.5700 -1.2738 2.0833 1.1040

JOB |

Energies

Energy Value Units
SCF Done: -1814.79572105 Eh

Energy Value Units
HF -1814.7957211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6010 5.1802 -3.7503 9.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5138 -129.1642 -149.5700 -1.2738 2.0833 1.1040

JOB |

Energies

Energy Value Units
SCF Done: -1814.79572105 Eh

Energy Value Units
HF -1814.7957211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6010 5.1802 -3.7503 9.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5138 -129.1642 -149.5700 -1.2738 2.0833 1.1040

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1814.86783053 Eh

Energy Value Units
HF -1814.8678305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4688 5.1718 -3.7898 9.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9666 -129.1817 -149.0822 -1.1408 2.0620 1.1480

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