GENERAL INFO

Title: cinidon-ethyl_CONF40_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365438
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17Cl2NO4
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: -2010.75010941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3706 1.6604 3.1984 5.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4678 -177.9365 -169.6408 18.0344 15.3173 -16.2517

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Energies

Energy Value Units
SCF Done: -2010.75010941 Eh
Zero-point correction 0.325990 Eh
Thermal correction to Energy 0.350243 Eh
Thermal correction to Enthalpy 0.351187 Eh
Thermal correction to Gibbs Free Energy 0.268578 Eh
Sum of electronic and zero-point Energies -2010.424119 Eh
Sum of electronic and thermal Energies -2010.399867 Eh
Sum of electronic and thermal Enthalpies -2010.398923 Eh
Sum of electronic and thermal Free Energies -2010.481532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3706 1.6604 3.1984 5.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4678 -177.9365 -169.6408 18.0344 15.3173 -16.2517

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Energies

Energy Value Units
SCF Done: -2010.75010941 Eh

Energy Value Units
HF -2010.7501094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3706 1.6604 3.1984 5.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4678 -177.9365 -169.6408 18.0344 15.3173 -16.2517

JOB |

Energies

Energy Value Units
SCF Done: -2010.75010941 Eh

Energy Value Units
HF -2010.7501094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3706 1.6604 3.1984 5.6647

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4678 -177.9365 -169.6408 18.0345 15.3173 -16.2517

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2010.83394844 Eh

Energy Value Units
HF -2010.8339484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4021 1.6696 3.1877 5.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7067 -177.5983 -168.9259 18.1973 15.1992 -16.0450

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