GENERAL INFO

Title: Clofentezine_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343148
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H8Cl2N4
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: -1677.91041540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 -2.4995 2.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5995 -138.0072 -125.1069 -13.0847 0.0004 0.0013

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Energies

Energy Value Units
SCF Done: -1677.91041540 Eh
Zero-point correction 0.192558 Eh
Thermal correction to Energy 0.208414 Eh
Thermal correction to Enthalpy 0.209359 Eh
Thermal correction to Gibbs Free Energy 0.146282 Eh
Sum of electronic and zero-point Energies -1677.717858 Eh
Sum of electronic and thermal Energies -1677.702001 Eh
Sum of electronic and thermal Enthalpies -1677.701057 Eh
Sum of electronic and thermal Free Energies -1677.764133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 -2.4995 2.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5995 -138.0072 -125.1069 -13.0847 0.0005 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1677.91041540 Eh

Energy Value Units
HF -1677.9104154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 -2.4995 2.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5995 -138.0072 -125.1069 -13.0847 0.0004 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1677.91041540 Eh

Energy Value Units
HF -1677.9104154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 -2.4995 2.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5995 -138.0072 -125.1069 -13.0847 0.0004 0.0013

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1677.97478159 Eh

Energy Value Units
HF -1677.9747816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 -2.4844 2.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0529 -137.1367 -124.9094 -12.7980 0.0004 0.0013

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