GENERAL INFO

Title: acetochlor_CONF216_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369689
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H20ClNO2
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: -1211.24002187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5122 7.2573 -1.7174 7.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4205 -135.2940 -106.8377 -5.3539 -0.5023 0.1850

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Energies

Energy Value Units
SCF Done: -1211.24002187 Eh
Zero-point correction 0.319048 Eh
Thermal correction to Energy 0.338535 Eh
Thermal correction to Enthalpy 0.339479 Eh
Thermal correction to Gibbs Free Energy 0.269661 Eh
Sum of electronic and zero-point Energies -1210.920974 Eh
Sum of electronic and thermal Energies -1210.901487 Eh
Sum of electronic and thermal Enthalpies -1210.900542 Eh
Sum of electronic and thermal Free Energies -1210.970361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5122 7.2573 -1.7174 7.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4205 -135.2940 -106.8377 -5.3539 -0.5023 0.1850

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Energies

Energy Value Units
SCF Done: -1211.24002187 Eh

Energy Value Units
HF -1211.2400219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5122 7.2573 -1.7174 7.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4205 -135.2940 -106.8377 -5.3539 -0.5023 0.1850

JOB |

Energies

Energy Value Units
SCF Done: -1211.24002187 Eh

Energy Value Units
HF -1211.2400219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5122 7.2573 -1.7174 7.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4205 -135.2940 -106.8377 -5.3539 -0.5023 0.1850

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1211.29377966 Eh

Energy Value Units
HF -1211.2937797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5356 7.1430 -1.6364 7.3476

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5233 -134.8922 -106.9047 -5.2147 -0.3059 0.1438

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