GENERAL INFO

Title: Cadusafos_CONF803_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388745
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: -1683.48181638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2591 0.8707 -0.0554 0.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8393 -106.8249 -126.8183 1.1496 2.5230 2.5220

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Energies

Energy Value Units
SCF Done: -1683.48181638 Eh
Zero-point correction 0.323850 Eh
Thermal correction to Energy 0.345307 Eh
Thermal correction to Enthalpy 0.346251 Eh
Thermal correction to Gibbs Free Energy 0.270009 Eh
Sum of electronic and zero-point Energies -1683.157967 Eh
Sum of electronic and thermal Energies -1683.136510 Eh
Sum of electronic and thermal Enthalpies -1683.135566 Eh
Sum of electronic and thermal Free Energies -1683.211808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2591 0.8707 -0.0554 0.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8393 -106.8249 -126.8183 1.1496 2.5231 2.5220

JOB |

Energies

Energy Value Units
SCF Done: -1683.48181638 Eh

Energy Value Units
HF -1683.4818164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2591 0.8707 -0.0554 0.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8393 -106.8249 -126.8183 1.1496 2.5230 2.5220

JOB |

Energies

Energy Value Units
SCF Done: -1683.48181638 Eh

Energy Value Units
HF -1683.4818164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2591 0.8707 -0.0554 0.9102

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8393 -106.8249 -126.8183 1.1496 2.5231 2.5220

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1683.55717252 Eh

Energy Value Units
HF -1683.5571725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2937 0.8772 -0.1973 0.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5445 -106.5399 -125.8578 1.2003 2.4435 2.3207

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