GENERAL INFO

Title: Prothiofos_CONF634_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387913
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: -2637.19996293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4540 3.2954 2.4782 4.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1490 -152.2818 -138.5124 15.1645 2.0967 -2.7601

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Energies

Energy Value Units
SCF Done: -2637.19996293 Eh
Zero-point correction 0.245886 Eh
Thermal correction to Energy 0.266852 Eh
Thermal correction to Enthalpy 0.267796 Eh
Thermal correction to Gibbs Free Energy 0.194074 Eh
Sum of electronic and zero-point Energies -2636.954077 Eh
Sum of electronic and thermal Energies -2636.933111 Eh
Sum of electronic and thermal Enthalpies -2636.932167 Eh
Sum of electronic and thermal Free Energies -2637.005888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4540 3.2954 2.4782 4.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1490 -152.2818 -138.5124 15.1645 2.0967 -2.7601

JOB |

Energies

Energy Value Units
SCF Done: -2637.19996293 Eh

Energy Value Units
HF -2637.1999629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4540 3.2954 2.4782 4.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1490 -152.2818 -138.5124 15.1645 2.0967 -2.7601

JOB |

Energies

Energy Value Units
SCF Done: -2637.19996293 Eh

Energy Value Units
HF -2637.1999629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4540 3.2954 2.4782 4.1482

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1490 -152.2818 -138.5124 15.1645 2.0967 -2.7601

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2637.29018712 Eh

Energy Value Units
HF -2637.2901871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2697 3.3935 2.3189 4.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6857 -151.8655 -137.5738 15.1858 2.0668 -2.7307

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