GENERAL INFO

Title: Methoxychlor_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452790
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C16H15Cl3O2
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: -2150.08442565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2485 -3.7802 -4.0756 5.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8181 -152.0993 -134.2159 -1.9641 0.7090 6.7306

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Energies

Energy Value Units
SCF Done: -2150.08442565 Eh
Zero-point correction 0.273370 Eh
Thermal correction to Energy 0.293639 Eh
Thermal correction to Enthalpy 0.294583 Eh
Thermal correction to Gibbs Free Energy 0.222163 Eh
Sum of electronic and zero-point Energies -2149.811056 Eh
Sum of electronic and thermal Energies -2149.790787 Eh
Sum of electronic and thermal Enthalpies -2149.789843 Eh
Sum of electronic and thermal Free Energies -2149.862262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2485 -3.7802 -4.0756 5.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8181 -152.0993 -134.2159 -1.9641 0.7090 6.7306

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Energies

Energy Value Units
SCF Done: -2150.08442565 Eh

Energy Value Units
HF -2150.0844256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2485 -3.7802 -4.0756 5.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8181 -152.0993 -134.2159 -1.9641 0.7090 6.7306

JOB |

Energies

Energy Value Units
SCF Done: -2150.08442565 Eh

Energy Value Units
HF -2150.0844256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2485 -3.7802 -4.0756 5.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8181 -152.0993 -134.2159 -1.9641 0.7090 6.7306

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.15173297 Eh

Energy Value Units
HF -2150.151733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2386 -3.7064 -3.8105 5.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5385 -150.9875 -134.1880 -1.8722 0.6679 6.3132

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