GENERAL INFO

Title: nuarimol_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432072
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: -1400.11502843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3765 -6.6620 -0.1459 6.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9083 -135.4944 -130.7131 -8.8616 -3.4809 0.0242

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Energies

Energy Value Units
SCF Done: -1400.11502843 Eh
Zero-point correction 0.252340 Eh
Thermal correction to Energy 0.270155 Eh
Thermal correction to Enthalpy 0.271099 Eh
Thermal correction to Gibbs Free Energy 0.205401 Eh
Sum of electronic and zero-point Energies -1399.862688 Eh
Sum of electronic and thermal Energies -1399.844874 Eh
Sum of electronic and thermal Enthalpies -1399.843929 Eh
Sum of electronic and thermal Free Energies -1399.909628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3765 -6.6620 -0.1459 6.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9083 -135.4944 -130.7131 -8.8616 -3.4809 0.0242

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Energies

Energy Value Units
SCF Done: -1400.11502843 Eh

Energy Value Units
HF -1400.1150284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3765 -6.6620 -0.1459 6.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9083 -135.4944 -130.7130 -8.8616 -3.4809 0.0242

JOB |

Energies

Energy Value Units
SCF Done: -1400.11502843 Eh

Energy Value Units
HF -1400.1150284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3765 -6.6620 -0.1459 6.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9083 -135.4944 -130.7130 -8.8616 -3.4809 0.0242

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1400.18306943 Eh

Energy Value Units
HF -1400.1830694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4446 -6.5076 -0.1000 6.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9656 -135.1058 -130.2899 -8.6681 -3.3431 0.0855

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