GENERAL INFO

Title: Cadusafos_CONF813_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388744
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H23O2PS2
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: -1683.48157555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3844 0.9016 -0.0001 0.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5106 -107.2372 -127.0228 2.1783 1.5887 -0.7476

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Energies

Energy Value Units
SCF Done: -1683.48157555 Eh
Zero-point correction 0.324145 Eh
Thermal correction to Energy 0.345447 Eh
Thermal correction to Enthalpy 0.346391 Eh
Thermal correction to Gibbs Free Energy 0.271703 Eh
Sum of electronic and zero-point Energies -1683.157430 Eh
Sum of electronic and thermal Energies -1683.136128 Eh
Sum of electronic and thermal Enthalpies -1683.135184 Eh
Sum of electronic and thermal Free Energies -1683.209873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3844 0.9016 -0.0001 0.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5106 -107.2372 -127.0228 2.1783 1.5887 -0.7476

JOB |

Energies

Energy Value Units
SCF Done: -1683.48157555 Eh

Energy Value Units
HF -1683.4815756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3844 0.9016 -0.0001 0.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5106 -107.2372 -127.0228 2.1783 1.5887 -0.7476

JOB |

Energies

Energy Value Units
SCF Done: -1683.48157555 Eh

Energy Value Units
HF -1683.4815756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3844 0.9016 -0.0001 0.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5106 -107.2372 -127.0228 2.1783 1.5887 -0.7476

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1683.55711808 Eh

Energy Value Units
HF -1683.5571181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4199 0.8841 -0.1453 0.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2513 -106.9512 -125.9790 2.1948 1.4973 -0.8419

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