GENERAL INFO

Title: Isoxathion_CONF104_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388291
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16NO4PS
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: -1600.57543421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2147 6.2387 -5.7809 8.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6194 -128.7627 -142.6613 4.0674 15.7420 -1.5198

JOB |

Energies

Energy Value Units
SCF Done: -1600.57543421 Eh
Zero-point correction 0.278342 Eh
Thermal correction to Energy 0.298741 Eh
Thermal correction to Enthalpy 0.299685 Eh
Thermal correction to Gibbs Free Energy 0.224811 Eh
Sum of electronic and zero-point Energies -1600.297093 Eh
Sum of electronic and thermal Energies -1600.276694 Eh
Sum of electronic and thermal Enthalpies -1600.275749 Eh
Sum of electronic and thermal Free Energies -1600.350623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2147 6.2387 -5.7809 8.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6194 -128.7627 -142.6613 4.0674 15.7420 -1.5198

JOB |

Energies

Energy Value Units
SCF Done: -1600.57543421 Eh

Energy Value Units
HF -1600.5754342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2147 6.2387 -5.7809 8.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6194 -128.7627 -142.6613 4.0674 15.7420 -1.5198

JOB |

Energies

Energy Value Units
SCF Done: -1600.57543421 Eh

Energy Value Units
HF -1600.5754342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2147 6.2387 -5.7809 8.5080

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6194 -128.7627 -142.6613 4.0674 15.7420 -1.5198

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1600.67619400 Eh

Energy Value Units
HF -1600.676194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3018 5.9590 -5.7724 8.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3497 -128.1653 -141.9592 4.2056 15.3898 -1.5969

Report data Creative Commons License
This HTML file Creative Commons License