GENERAL INFO

Title: dichlorprop_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/244920
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H8Cl2O3
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: -1494.10342339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1506 -1.9273 0.5423 2.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2606 -91.5986 -95.8348 -6.8932 -2.0130 -2.8068

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Energies

Energy Value Units
SCF Done: -1494.10342339 Eh
Zero-point correction 0.155960 Eh
Thermal correction to Energy 0.169500 Eh
Thermal correction to Enthalpy 0.170444 Eh
Thermal correction to Gibbs Free Energy 0.113090 Eh
Sum of electronic and zero-point Energies -1493.947463 Eh
Sum of electronic and thermal Energies -1493.933923 Eh
Sum of electronic and thermal Enthalpies -1493.932979 Eh
Sum of electronic and thermal Free Energies -1493.990333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1506 -1.9273 0.5423 2.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2606 -91.5986 -95.8348 -6.8932 -2.0130 -2.8068

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Energies

Energy Value Units
SCF Done: -1494.10342339 Eh

Energy Value Units
HF -1494.1034234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1506 -1.9273 0.5423 2.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2606 -91.5986 -95.8348 -6.8932 -2.0130 -2.8068

JOB |

Energies

Energy Value Units
SCF Done: -1494.10342339 Eh

Energy Value Units
HF -1494.1034234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1506 -1.9273 0.5423 2.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2606 -91.5986 -95.8348 -6.8932 -2.0130 -2.8068

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1494.15352791 Eh

Energy Value Units
HF -1494.1535279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1707 -1.7974 0.5571 2.2162

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6705 -91.4662 -95.4195 -7.0367 -2.0714 -2.8076

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