GENERAL INFO

Title: Clofentezine_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343153
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1677.90720240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.7757 0.0197 3.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2664 -122.3425 -140.6207 0.0001 0.0007 -6.9010

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Energies

Energy Value Units
SCF Done: -1677.90720240 Eh
Zero-point correction 0.192543 Eh
Thermal correction to Energy 0.208472 Eh
Thermal correction to Enthalpy 0.209416 Eh
Thermal correction to Gibbs Free Energy 0.146046 Eh
Sum of electronic and zero-point Energies -1677.714660 Eh
Sum of electronic and thermal Energies -1677.698730 Eh
Sum of electronic and thermal Enthalpies -1677.697786 Eh
Sum of electronic and thermal Free Energies -1677.761156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.7757 0.0197 3.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2664 -122.3425 -140.6207 0.0001 0.0007 -6.9010

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Energies

Energy Value Units
SCF Done: -1677.90720240 Eh

Energy Value Units
HF -1677.9072024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.7757 0.0197 3.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2664 -122.3425 -140.6207 0.0001 0.0007 -6.9010

JOB |

Energies

Energy Value Units
SCF Done: -1677.90720240 Eh

Energy Value Units
HF -1677.9072024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.7757 0.0197 3.7758

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2664 -122.3425 -140.6207 0.0001 0.0007 -6.9010

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1677.97135097 Eh

Energy Value Units
HF -1677.971351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.7302 0.0402 3.7304

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6139 -122.1805 -139.7053 0.0001 0.0007 -6.5736

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