GENERAL INFO

Title: nuarimol_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432069
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H12ClFN2O
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: -1400.11097838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4389 -3.5932 -0.5838 4.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5301 -133.0877 -132.2549 -8.4178 -5.6531 5.7571

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Energies

Energy Value Units
SCF Done: -1400.11097838 Eh
Zero-point correction 0.252575 Eh
Thermal correction to Energy 0.270391 Eh
Thermal correction to Enthalpy 0.271335 Eh
Thermal correction to Gibbs Free Energy 0.204874 Eh
Sum of electronic and zero-point Energies -1399.858403 Eh
Sum of electronic and thermal Energies -1399.840588 Eh
Sum of electronic and thermal Enthalpies -1399.839644 Eh
Sum of electronic and thermal Free Energies -1399.906105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4389 -3.5932 -0.5838 4.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5301 -133.0877 -132.2548 -8.4178 -5.6531 5.7571

JOB |

Energies

Energy Value Units
SCF Done: -1400.11097838 Eh

Energy Value Units
HF -1400.1109784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4389 -3.5932 -0.5838 4.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5301 -133.0877 -132.2549 -8.4178 -5.6531 5.7571

JOB |

Energies

Energy Value Units
SCF Done: -1400.11097838 Eh

Energy Value Units
HF -1400.1109784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4389 -3.5932 -0.5838 4.3818

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5301 -133.0877 -132.2549 -8.4178 -5.6531 5.7571

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.17873743 Eh

Energy Value Units
HF -1400.1787374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4675 -3.5802 -0.5288 4.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4926 -132.8012 -131.7833 -8.3239 -5.4832 5.6307

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