GENERAL INFO

Title: Chlormephos_CONF132_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388665
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: -1946.45436722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4966 -3.4515 -1.2573 3.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8240 -92.8260 -102.5366 14.8149 3.1360 -4.7759

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Energies

Energy Value Units
SCF Done: -1946.45436722 Eh
Zero-point correction 0.175474 Eh
Thermal correction to Energy 0.190839 Eh
Thermal correction to Enthalpy 0.191783 Eh
Thermal correction to Gibbs Free Energy 0.130231 Eh
Sum of electronic and zero-point Energies -1946.278894 Eh
Sum of electronic and thermal Energies -1946.263529 Eh
Sum of electronic and thermal Enthalpies -1946.262585 Eh
Sum of electronic and thermal Free Energies -1946.324136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4966 -3.4515 -1.2573 3.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8240 -92.8260 -102.5366 14.8149 3.1360 -4.7759

JOB |

Energies

Energy Value Units
SCF Done: -1946.45436722 Eh

Energy Value Units
HF -1946.4543672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4966 -3.4515 -1.2573 3.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8240 -92.8260 -102.5366 14.8149 3.1360 -4.7759

JOB |

Energies

Energy Value Units
SCF Done: -1946.45436722 Eh

Energy Value Units
HF -1946.4543672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4966 -3.4515 -1.2573 3.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8240 -92.8260 -102.5366 14.8149 3.1360 -4.7759

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1946.52381067 Eh

Energy Value Units
HF -1946.5238107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4181 -3.4634 -1.3858 3.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5550 -92.5830 -101.1984 14.4572 3.1022 -4.6693

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