GENERAL INFO

Title: Chlormephos_CONF113_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388668
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H12ClO2PS2
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

JOB |

Energies

Energy Value Units
SCF Done: -1946.45355918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5529 -2.9468 1.7521 3.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9039 -92.0944 -101.2897 -13.8099 7.5628 1.0181

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Energies

Energy Value Units
SCF Done: -1946.45355918 Eh
Zero-point correction 0.175680 Eh
Thermal correction to Energy 0.190856 Eh
Thermal correction to Enthalpy 0.191800 Eh
Thermal correction to Gibbs Free Energy 0.131359 Eh
Sum of electronic and zero-point Energies -1946.277879 Eh
Sum of electronic and thermal Energies -1946.262703 Eh
Sum of electronic and thermal Enthalpies -1946.261759 Eh
Sum of electronic and thermal Free Energies -1946.322201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5529 -2.9468 1.7521 3.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9039 -92.0944 -101.2897 -13.8099 7.5628 1.0181

JOB |

Energies

Energy Value Units
SCF Done: -1946.45355918 Eh

Energy Value Units
HF -1946.4535592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5529 -2.9468 1.7521 3.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9039 -92.0944 -101.2897 -13.8099 7.5628 1.0181

JOB |

Energies

Energy Value Units
SCF Done: -1946.45355918 Eh

Energy Value Units
HF -1946.4535592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5529 -2.9468 1.7521 3.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9039 -92.0944 -101.2897 -13.8099 7.5628 1.0181

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1946.52258390 Eh

Energy Value Units
HF -1946.5225839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4390 -2.9497 1.8696 3.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6731 -91.8473 -100.0039 -13.4757 7.2604 1.1115

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