GENERAL INFO

Title: Prothiofos_CONF224_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387914
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

JOB |

Energies

Energy Value Units
SCF Done: -2637.19925573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9425 -0.3621 -1.3439 3.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4771 -127.2657 -152.1676 -1.4179 1.8634 3.7087

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Energies

Energy Value Units
SCF Done: -2637.19925573 Eh
Zero-point correction 0.245595 Eh
Thermal correction to Energy 0.266842 Eh
Thermal correction to Enthalpy 0.267786 Eh
Thermal correction to Gibbs Free Energy 0.191343 Eh
Sum of electronic and zero-point Energies -2636.953660 Eh
Sum of electronic and thermal Energies -2636.932414 Eh
Sum of electronic and thermal Enthalpies -2636.931470 Eh
Sum of electronic and thermal Free Energies -2637.007913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9425 -0.3621 -1.3439 3.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4771 -127.2657 -152.1676 -1.4179 1.8634 3.7087

JOB |

Energies

Energy Value Units
SCF Done: -2637.19925573 Eh

Energy Value Units
HF -2637.1992557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9425 -0.3621 -1.3439 3.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4771 -127.2657 -152.1676 -1.4179 1.8634 3.7087

JOB |

Energies

Energy Value Units
SCF Done: -2637.19925573 Eh

Energy Value Units
HF -2637.1992557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9425 -0.3621 -1.3439 3.2550

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4771 -127.2657 -152.1676 -1.4179 1.8634 3.7087

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2637.28921154 Eh

Energy Value Units
HF -2637.2892115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0553 -0.3103 -1.5613 3.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3069 -127.1923 -150.9387 -1.4295 1.6316 3.3794

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