GENERAL INFO

Title: Methamidophos_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388248
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C2H8NO2PS
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: -1026.01045426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3705 5.5923 -4.7689 7.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4850 -58.8553 -63.3358 -0.2464 -9.4756 2.6630

JOB |

Energies

Energy Value Units
SCF Done: -1026.01045426 Eh
Zero-point correction 0.113518 Eh
Thermal correction to Energy 0.123527 Eh
Thermal correction to Enthalpy 0.124471 Eh
Thermal correction to Gibbs Free Energy 0.078669 Eh
Sum of electronic and zero-point Energies -1025.896936 Eh
Sum of electronic and thermal Energies -1025.886927 Eh
Sum of electronic and thermal Enthalpies -1025.885983 Eh
Sum of electronic and thermal Free Energies -1025.931785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3705 5.5923 -4.7689 7.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4850 -58.8553 -63.3358 -0.2464 -9.4756 2.6630

JOB |

Energies

Energy Value Units
SCF Done: -1026.01045426 Eh

Energy Value Units
HF -1026.0104543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3705 5.5923 -4.7690 7.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4850 -58.8553 -63.3358 -0.2464 -9.4756 2.6630

JOB |

Energies

Energy Value Units
SCF Done: -1026.01045426 Eh

Energy Value Units
HF -1026.0104543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3705 5.5923 -4.7690 7.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4850 -58.8553 -63.3358 -0.2464 -9.4756 2.6630

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1026.06834078 Eh

Energy Value Units
HF -1026.0683408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3134 5.5015 -4.6071 7.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3292 -58.3679 -62.3456 -0.2950 -9.2465 2.9223

Report data Creative Commons License
This HTML file Creative Commons License