GENERAL INFO

Title: Ethoprophos_CONF918_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388450
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: -1604.82449957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2725 -3.4847 -1.9512 5.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6932 -95.4361 -113.1149 10.3783 3.7424 -2.2972

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Energies

Energy Value Units
SCF Done: -1604.82449957 Eh
Zero-point correction 0.268448 Eh
Thermal correction to Energy 0.286993 Eh
Thermal correction to Enthalpy 0.287938 Eh
Thermal correction to Gibbs Free Energy 0.218116 Eh
Sum of electronic and zero-point Energies -1604.556051 Eh
Sum of electronic and thermal Energies -1604.537506 Eh
Sum of electronic and thermal Enthalpies -1604.536562 Eh
Sum of electronic and thermal Free Energies -1604.606384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2725 -3.4847 -1.9512 5.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6932 -95.4361 -113.1149 10.3783 3.7424 -2.2972

JOB |

Energies

Energy Value Units
SCF Done: -1604.82449957 Eh

Energy Value Units
HF -1604.8244996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2725 -3.4847 -1.9512 5.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6932 -95.4361 -113.1149 10.3783 3.7424 -2.2972

JOB |

Energies

Energy Value Units
SCF Done: -1604.82449957 Eh

Energy Value Units
HF -1604.8244996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2725 -3.4847 -1.9512 5.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6932 -95.4361 -113.1149 10.3783 3.7424 -2.2972

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1604.89583482 Eh

Energy Value Units
HF -1604.8958348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2600 -3.4402 -2.0192 5.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3706 -95.1036 -112.0604 10.2049 3.5552 -2.4137

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