GENERAL INFO

Title: Endosulfan_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352467
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H6Cl6O3S
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: -3731.91540519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2210 -0.0000 -0.9282 0.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3528 -156.8293 -159.9401 0.0000 6.0058 0.0000

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Energies

Energy Value Units
SCF Done: -3731.91540519 Eh
Zero-point correction 0.145774 Eh
Thermal correction to Energy 0.163720 Eh
Thermal correction to Enthalpy 0.164664 Eh
Thermal correction to Gibbs Free Energy 0.099445 Eh
Sum of electronic and zero-point Energies -3731.769632 Eh
Sum of electronic and thermal Energies -3731.751685 Eh
Sum of electronic and thermal Enthalpies -3731.750741 Eh
Sum of electronic and thermal Free Energies -3731.815960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2210 -0.0000 -0.9282 0.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3528 -156.8293 -159.9401 0.0000 6.0058 0.0000

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Energies

Energy Value Units
SCF Done: -3731.91540519 Eh

Energy Value Units
HF -3731.9154052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2210 -0.0000 -0.9282 0.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3528 -156.8293 -159.9401 0.0000 6.0058 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -3731.91540519 Eh

Energy Value Units
HF -3731.9154052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2210 -0.0000 -0.9282 0.9542

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3528 -156.8293 -159.9401 0.0000 6.0058 0.0000

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3732.01949955 Eh

Energy Value Units
HF -3732.0194995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3563 -0.0000 -0.9812 1.0439

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8714 -155.9464 -158.6381 0.0000 5.7783 0.0000

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