GENERAL INFO

Title: Ethoprophos_CONF554_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388452
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS2
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: -1604.82399211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8296 0.3420 0.0087 0.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3828 -91.9359 -113.9844 -0.6141 4.4376 0.2869

JOB |

Energies

Energy Value Units
SCF Done: -1604.82399211 Eh
Zero-point correction 0.268314 Eh
Thermal correction to Energy 0.286911 Eh
Thermal correction to Enthalpy 0.287855 Eh
Thermal correction to Gibbs Free Energy 0.218660 Eh
Sum of electronic and zero-point Energies -1604.555678 Eh
Sum of electronic and thermal Energies -1604.537081 Eh
Sum of electronic and thermal Enthalpies -1604.536137 Eh
Sum of electronic and thermal Free Energies -1604.605332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8296 0.3420 0.0087 0.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3828 -91.9359 -113.9844 -0.6141 4.4376 0.2869

JOB |

Energies

Energy Value Units
SCF Done: -1604.82399211 Eh

Energy Value Units
HF -1604.8239921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8296 0.3420 0.0087 0.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3828 -91.9359 -113.9844 -0.6141 4.4376 0.2869

JOB |

Energies

Energy Value Units
SCF Done: -1604.82399211 Eh

Energy Value Units
HF -1604.8239921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8296 0.3420 0.0087 0.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3828 -91.9359 -113.9844 -0.6141 4.4376 0.2869

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1604.89540459 Eh

Energy Value Units
HF -1604.8954046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8729 0.3319 -0.1181 0.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0558 -91.6926 -112.9587 -0.6407 4.2547 0.1126

Report data Creative Commons License
This HTML file Creative Commons License