GENERAL INFO

Title: tolclofosmethyl_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398403
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11Cl2O3PS
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: -2235.56291820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4108 0.4042 -3.3397 3.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7607 -121.6526 -130.7796 -0.8798 -10.6418 -4.6021

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Energies

Energy Value Units
SCF Done: -2235.56291820 Eh
Zero-point correction 0.190837 Eh
Thermal correction to Energy 0.209519 Eh
Thermal correction to Enthalpy 0.210463 Eh
Thermal correction to Gibbs Free Energy 0.141365 Eh
Sum of electronic and zero-point Energies -2235.372081 Eh
Sum of electronic and thermal Energies -2235.353399 Eh
Sum of electronic and thermal Enthalpies -2235.352455 Eh
Sum of electronic and thermal Free Energies -2235.421553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4108 0.4042 -3.3397 3.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7607 -121.6526 -130.7796 -0.8798 -10.6418 -4.6021

JOB |

Energies

Energy Value Units
SCF Done: -2235.56291820 Eh

Energy Value Units
HF -2235.5629182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4108 0.4042 -3.3397 3.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7607 -121.6526 -130.7796 -0.8798 -10.6418 -4.6021

JOB |

Energies

Energy Value Units
SCF Done: -2235.56291820 Eh

Energy Value Units
HF -2235.5629182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4108 0.4042 -3.3397 3.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7607 -121.6526 -130.7796 -0.8798 -10.6418 -4.6021

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2235.65434008 Eh

Energy Value Units
HF -2235.6543401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3477 0.4398 -3.4418 3.4871

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5742 -121.2011 -129.8412 -0.6520 -10.5630 -4.2146

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