GENERAL INFO

Title: pretilachlor_CONF174_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369326
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

JOB |

Energies

Energy Value Units
SCF Done: -1329.22399989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2937 2.9658 1.7499 5.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2994 -144.5551 -128.8868 -14.1180 -0.6857 -5.2556

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Energies

Energy Value Units
SCF Done: -1329.22399989 Eh
Zero-point correction 0.405041 Eh
Thermal correction to Energy 0.428288 Eh
Thermal correction to Enthalpy 0.429232 Eh
Thermal correction to Gibbs Free Energy 0.350338 Eh
Sum of electronic and zero-point Energies -1328.818959 Eh
Sum of electronic and thermal Energies -1328.795712 Eh
Sum of electronic and thermal Enthalpies -1328.794767 Eh
Sum of electronic and thermal Free Energies -1328.873661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2937 2.9658 1.7499 5.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2994 -144.5551 -128.8868 -14.1180 -0.6857 -5.2556

JOB |

Energies

Energy Value Units
SCF Done: -1329.22399989 Eh

Energy Value Units
HF -1329.2239999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2937 2.9658 1.7499 5.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2994 -144.5551 -128.8868 -14.1180 -0.6857 -5.2556

JOB |

Energies

Energy Value Units
SCF Done: -1329.22399989 Eh

Energy Value Units
HF -1329.2239999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2937 2.9658 1.7499 5.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2994 -144.5551 -128.8868 -14.1180 -0.6857 -5.2556

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1329.28413588 Eh

Energy Value Units
HF -1329.2841359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1916 2.9766 1.7166 5.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0303 -144.4378 -128.8744 -13.6617 -0.7161 -5.3620

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