GENERAL INFO

Title: Prothiofos_CONF74_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387910
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15Cl2O2PS2
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: -2637.20118178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5516 2.3779 -4.2927 4.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8395 -130.7145 -148.6664 13.1712 -8.5613 5.6403

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Energies

Energy Value Units
SCF Done: -2637.20118178 Eh
Zero-point correction 0.246009 Eh
Thermal correction to Energy 0.266980 Eh
Thermal correction to Enthalpy 0.267924 Eh
Thermal correction to Gibbs Free Energy 0.193335 Eh
Sum of electronic and zero-point Energies -2636.955172 Eh
Sum of electronic and thermal Energies -2636.934202 Eh
Sum of electronic and thermal Enthalpies -2636.933258 Eh
Sum of electronic and thermal Free Energies -2637.007846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5516 2.3779 -4.2927 4.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8395 -130.7145 -148.6664 13.1712 -8.5613 5.6403

JOB |

Energies

Energy Value Units
SCF Done: -2637.20118178 Eh

Energy Value Units
HF -2637.2011818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5516 2.3779 -4.2927 4.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8395 -130.7145 -148.6664 13.1712 -8.5613 5.6403

JOB |

Energies

Energy Value Units
SCF Done: -2637.20118178 Eh

Energy Value Units
HF -2637.2011818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5516 2.3779 -4.2927 4.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8395 -130.7145 -148.6664 13.1712 -8.5613 5.6403

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2637.29084818 Eh

Energy Value Units
HF -2637.2908482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5106 2.4173 -4.1173 4.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0761 -130.1421 -147.5457 13.0424 -8.4656 5.6742

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