GENERAL INFO

Title: etobenzanid_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379821
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H15Cl2NO3
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: -1819.91813007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9886 1.9589 -0.3877 4.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4548 -155.4955 -141.9843 -12.0602 -0.8950 0.7913

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Energies

Energy Value Units
SCF Done: -1819.91813007 Eh
Zero-point correction 0.282525 Eh
Thermal correction to Energy 0.303165 Eh
Thermal correction to Enthalpy 0.304110 Eh
Thermal correction to Gibbs Free Energy 0.229186 Eh
Sum of electronic and zero-point Energies -1819.635605 Eh
Sum of electronic and thermal Energies -1819.614965 Eh
Sum of electronic and thermal Enthalpies -1819.614020 Eh
Sum of electronic and thermal Free Energies -1819.688944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9886 1.9589 -0.3877 4.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4548 -155.4955 -141.9843 -12.0602 -0.8950 0.7913

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Energies

Energy Value Units
SCF Done: -1819.91813007 Eh

Energy Value Units
HF -1819.9181301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9886 1.9589 -0.3877 4.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4548 -155.4955 -141.9843 -12.0602 -0.8950 0.7913

JOB |

Energies

Energy Value Units
SCF Done: -1819.91813007 Eh

Energy Value Units
HF -1819.9181301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9886 1.9589 -0.3877 4.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4548 -155.4955 -141.9843 -12.0602 -0.8950 0.7913

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1819.99187178 Eh

Energy Value Units
HF -1819.9918718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0188 1.9686 -0.3927 4.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6006 -154.9310 -141.4797 -11.7837 -0.8103 0.7964

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