GENERAL INFO

Title: Chlormephos_CONF121_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388667
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: -1946.45261758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0363 -2.9150 -0.7134 3.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0964 -93.5761 -100.3874 14.9849 -0.5235 -8.8139

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Energies

Energy Value Units
SCF Done: -1946.45261758 Eh
Zero-point correction 0.175589 Eh
Thermal correction to Energy 0.190844 Eh
Thermal correction to Enthalpy 0.191788 Eh
Thermal correction to Gibbs Free Energy 0.130664 Eh
Sum of electronic and zero-point Energies -1946.277029 Eh
Sum of electronic and thermal Energies -1946.261774 Eh
Sum of electronic and thermal Enthalpies -1946.260829 Eh
Sum of electronic and thermal Free Energies -1946.321953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0363 -2.9150 -0.7134 3.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0964 -93.5761 -100.3874 14.9849 -0.5235 -8.8139

JOB |

Energies

Energy Value Units
SCF Done: -1946.45261758 Eh

Energy Value Units
HF -1946.4526176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0363 -2.9150 -0.7134 3.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0964 -93.5761 -100.3874 14.9849 -0.5235 -8.8139

JOB |

Energies

Energy Value Units
SCF Done: -1946.45261758 Eh

Energy Value Units
HF -1946.4526176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0363 -2.9150 -0.7134 3.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0964 -93.5761 -100.3874 14.9849 -0.5235 -8.8139

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1946.52166567 Eh

Energy Value Units
HF -1946.5216657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9371 -2.9550 -0.8471 3.2137

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8234 -93.3486 -99.1672 14.6144 -0.3633 -8.4596

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