GENERAL INFO

Title: Cadusafos_CONF769_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388746
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: -1683.48157556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3848 0.9022 -0.0011 0.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5094 -107.2366 -127.0231 -2.1766 -1.5895 -0.7466

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Energies

Energy Value Units
SCF Done: -1683.48157556 Eh
Zero-point correction 0.324144 Eh
Thermal correction to Energy 0.345447 Eh
Thermal correction to Enthalpy 0.346391 Eh
Thermal correction to Gibbs Free Energy 0.271687 Eh
Sum of electronic and zero-point Energies -1683.157432 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 -1683.209888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3848 0.9022 -0.0011 0.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5094 -107.2366 -127.0231 -2.1766 -1.5895 -0.7466

JOB |

Energies

Energy Value Units
SCF Done: -1683.48157556 Eh

Energy Value Units
HF -1683.4815756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3848 0.9022 -0.0011 0.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5094 -107.2366 -127.0231 -2.1766 -1.5895 -0.7466

JOB |

Energies

Energy Value Units
SCF Done: -1683.48157556 Eh

Energy Value Units
HF -1683.4815756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3848 0.9022 -0.0011 0.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5094 -107.2366 -127.0231 -2.1766 -1.5895 -0.7466

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1683.55712071 Eh

Energy Value Units
HF -1683.5571207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4203 0.8847 -0.1461 0.9902

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2501 -106.9504 -125.9794 -2.1933 -1.4981 -0.8409

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