GENERAL INFO

Title: Clofentezine_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343149
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

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Energies

Energy Value Units
SCF Done: -1677.91027902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.5040 -0.1241 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5961 -124.3679 -138.6877 0.0001 0.0001 -6.6007

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Energies

Energy Value Units
SCF Done: -1677.91027902 Eh
Zero-point correction 0.192495 Eh
Thermal correction to Energy 0.208381 Eh
Thermal correction to Enthalpy 0.209325 Eh
Thermal correction to Gibbs Free Energy 0.146395 Eh
Sum of electronic and zero-point Energies -1677.717784 Eh
Sum of electronic and thermal Energies -1677.701898 Eh
Sum of electronic and thermal Enthalpies -1677.700954 Eh
Sum of electronic and thermal Free Energies -1677.763884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.5040 -0.1241 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5961 -124.3679 -138.6877 0.0001 0.0001 -6.6007

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Energies

Energy Value Units
SCF Done: -1677.91027902 Eh

Energy Value Units
HF -1677.910279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.5040 -0.1241 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5961 -124.3679 -138.6877 0.0001 0.0001 -6.6007

JOB |

Energies

Energy Value Units
SCF Done: -1677.91027902 Eh

Energy Value Units
HF -1677.910279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.5040 -0.1241 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5961 -124.3679 -138.6877 0.0001 0.0001 -6.6007

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1677.97471315 Eh

Energy Value Units
HF -1677.9747131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.4586 -0.0944 3.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0768 -124.1587 -137.8206 0.0001 0.0001 -6.2428

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