GENERAL INFO

Title: butachlor_CONF320_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369638
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H26ClNO2
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: -1329.22611057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3837 -5.4533 -0.6883 5.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6722 -158.0894 -129.3142 13.3430 -4.3666 -0.5132

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Energies

Energy Value Units
SCF Done: -1329.22611057 Eh
Zero-point correction 0.404623 Eh
Thermal correction to Energy 0.427862 Eh
Thermal correction to Enthalpy 0.428806 Eh
Thermal correction to Gibbs Free Energy 0.350509 Eh
Sum of electronic and zero-point Energies -1328.821487 Eh
Sum of electronic and thermal Energies -1328.798249 Eh
Sum of electronic and thermal Enthalpies -1328.797304 Eh
Sum of electronic and thermal Free Energies -1328.875601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3837 -5.4533 -0.6883 5.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6721 -158.0894 -129.3142 13.3430 -4.3666 -0.5132

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Energies

Energy Value Units
SCF Done: -1329.22611057 Eh

Energy Value Units
HF -1329.2261106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3837 -5.4533 -0.6882 5.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6722 -158.0895 -129.3142 13.3430 -4.3666 -0.5132

JOB |

Energies

Energy Value Units
SCF Done: -1329.22611057 Eh

Energy Value Units
HF -1329.2261106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3837 -5.4533 -0.6882 5.6681

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6722 -158.0895 -129.3142 13.3430 -4.3666 -0.5132

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1329.28656002 Eh

Energy Value Units
HF -1329.28656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3084 -5.4143 -0.6531 5.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6898 -157.6583 -129.2706 12.9743 -4.2938 -0.5761

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