GENERAL INFO

Title: nuarimol_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432074
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1400.11488411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 -5.1491 2.2201 5.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1630 -128.8381 -132.5828 -12.4973 -0.2294 -7.6319

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Energies

Energy Value Units
SCF Done: -1400.11488411 Eh
Zero-point correction 0.252311 Eh
Thermal correction to Energy 0.270139 Eh
Thermal correction to Enthalpy 0.271083 Eh
Thermal correction to Gibbs Free Energy 0.205594 Eh
Sum of electronic and zero-point Energies -1399.862573 Eh
Sum of electronic and thermal Energies -1399.844745 Eh
Sum of electronic and thermal Enthalpies -1399.843801 Eh
Sum of electronic and thermal Free Energies -1399.909291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 -5.1491 2.2201 5.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1630 -128.8381 -132.5828 -12.4973 -0.2294 -7.6319

JOB |

Energies

Energy Value Units
SCF Done: -1400.11488411 Eh

Energy Value Units
HF -1400.1148841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 -5.1491 2.2201 5.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1630 -128.8381 -132.5828 -12.4973 -0.2294 -7.6319

JOB |

Energies

Energy Value Units
SCF Done: -1400.11488411 Eh

Energy Value Units
HF -1400.1148841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 -5.1491 2.2201 5.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1630 -128.8381 -132.5828 -12.4973 -0.2294 -7.6319

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.18281454 Eh

Energy Value Units
HF -1400.1828145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0719 -5.0326 2.2118 5.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8863 -128.7296 -132.2208 -12.1537 -0.1740 -7.3442

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