GENERAL INFO

Title: Ethoprophos_CONF542_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388448
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1604.81654713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8462 4.8672 -1.6846 5.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8832 -107.7781 -111.9798 0.4939 2.6357 5.6342

JOB |

Energies

Energy Value Units
SCF Done: -1604.81654713 Eh
Zero-point correction 0.268787 Eh
Thermal correction to Energy 0.287072 Eh
Thermal correction to Enthalpy 0.288017 Eh
Thermal correction to Gibbs Free Energy 0.221041 Eh
Sum of electronic and zero-point Energies -1604.547760 Eh
Sum of electronic and thermal Energies -1604.529475 Eh
Sum of electronic and thermal Enthalpies -1604.528530 Eh
Sum of electronic and thermal Free Energies -1604.595506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8462 4.8672 -1.6846 5.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8832 -107.7781 -111.9798 0.4939 2.6357 5.6342

JOB |

Energies

Energy Value Units
SCF Done: -1604.81654713 Eh

Energy Value Units
HF -1604.8165471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8462 4.8672 -1.6846 5.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8832 -107.7781 -111.9798 0.4939 2.6357 5.6342

JOB |

Energies

Energy Value Units
SCF Done: -1604.81654713 Eh

Energy Value Units
HF -1604.8165471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8462 4.8672 -1.6846 5.2196

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8832 -107.7781 -111.9798 0.4939 2.6357 5.6342

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1604.88759142 Eh

Energy Value Units
HF -1604.8875914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8332 4.8288 -1.7773 5.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7692 -107.2665 -110.8827 0.5537 2.4487 5.5576

Report data Creative Commons License
This HTML file Creative Commons License