GENERAL INFO

Title: butachlor_CONF343_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369637
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: -1329.22600429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6489 -4.8477 -0.6423 5.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3847 -160.7861 -131.1410 -4.3841 4.4423 4.2591

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Energies

Energy Value Units
SCF Done: -1329.22600429 Eh
Zero-point correction 0.404726 Eh
Thermal correction to Energy 0.428081 Eh
Thermal correction to Enthalpy 0.429025 Eh
Thermal correction to Gibbs Free Energy 0.350024 Eh
Sum of electronic and zero-point Energies -1328.821278 Eh
Sum of electronic and thermal Energies -1328.797923 Eh
Sum of electronic and thermal Enthalpies -1328.796979 Eh
Sum of electronic and thermal Free Energies -1328.875980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6489 -4.8477 -0.6423 5.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3847 -160.7861 -131.1410 -4.3841 4.4423 4.2591

JOB |

Energies

Energy Value Units
SCF Done: -1329.22600429 Eh

Energy Value Units
HF -1329.2260043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6489 -4.8477 -0.6423 5.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3847 -160.7861 -131.1410 -4.3841 4.4423 4.2591

JOB |

Energies

Energy Value Units
SCF Done: -1329.22600429 Eh

Energy Value Units
HF -1329.2260043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6489 -4.8477 -0.6423 5.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3847 -160.7861 -131.1410 -4.3841 4.4423 4.2591

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1329.28655738 Eh

Energy Value Units
HF -1329.2865574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5701 -4.8263 -0.5985 5.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6000 -160.1912 -131.0497 -4.1701 4.3793 4.0713

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