GENERAL INFO

Title: Methoxychlor_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452791
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: -2150.08428610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1511 -4.5142 2.3151 5.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0428 -145.6508 -133.3225 -0.3760 -0.8938 -16.2131

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Energies

Energy Value Units
SCF Done: -2150.08428610 Eh
Zero-point correction 0.273548 Eh
Thermal correction to Energy 0.293817 Eh
Thermal correction to Enthalpy 0.294761 Eh
Thermal correction to Gibbs Free Energy 0.222311 Eh
Sum of electronic and zero-point Energies -2149.810739 Eh
Sum of electronic and thermal Energies -2149.790469 Eh
Sum of electronic and thermal Enthalpies -2149.789525 Eh
Sum of electronic and thermal Free Energies -2149.861975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1511 -4.5142 2.3151 5.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0428 -145.6508 -133.3225 -0.3760 -0.8938 -16.2131

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Energies

Energy Value Units
SCF Done: -2150.08428610 Eh

Energy Value Units
HF -2150.0842861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1511 -4.5142 2.3151 5.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0428 -145.6508 -133.3225 -0.3760 -0.8938 -16.2131

JOB |

Energies

Energy Value Units
SCF Done: -2150.08428610 Eh

Energy Value Units
HF -2150.0842861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1511 -4.5142 2.3151 5.0755

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0428 -145.6508 -133.3225 -0.3760 -0.8938 -16.2131

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2150.15160090 Eh

Energy Value Units
HF -2150.1516009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1385 -4.3950 2.1775 4.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8500 -144.9291 -133.3589 -0.3326 -0.8314 -15.3065

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