GENERAL INFO

Title: Diflovidazin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343146
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H7ClF2N4
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: -1416.81650666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0803 -1.8837 0.0839 2.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4867 -126.6656 -135.1572 10.7291 -0.8392 -6.8464

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Energies

Energy Value Units
SCF Done: -1416.81650666 Eh
Zero-point correction 0.185682 Eh
Thermal correction to Energy 0.202051 Eh
Thermal correction to Enthalpy 0.202995 Eh
Thermal correction to Gibbs Free Energy 0.139205 Eh
Sum of electronic and zero-point Energies -1416.630825 Eh
Sum of electronic and thermal Energies -1416.614456 Eh
Sum of electronic and thermal Enthalpies -1416.613512 Eh
Sum of electronic and thermal Free Energies -1416.677302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0803 -1.8837 0.0839 2.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4867 -126.6656 -135.1572 10.7291 -0.8392 -6.8464

JOB |

Energies

Energy Value Units
SCF Done: -1416.81650666 Eh

Energy Value Units
HF -1416.8165067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0803 -1.8837 0.0839 2.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4867 -126.6656 -135.1572 10.7291 -0.8392 -6.8464

JOB |

Energies

Energy Value Units
SCF Done: -1416.81650666 Eh

Energy Value Units
HF -1416.8165067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0803 -1.8837 0.0839 2.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4867 -126.6656 -135.1572 10.7291 -0.8392 -6.8464

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1416.88774552 Eh

Energy Value Units
HF -1416.8877455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9756 -1.8681 0.0949 2.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6285 -125.9182 -134.3368 10.4787 -0.8437 -6.5506

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