GENERAL INFO

Title: Fenamiphos_CONF181_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388424
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H22NO3PS
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: -1529.03167859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2025 6.9631 -0.5501 7.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3623 -133.8025 -127.8298 -6.2946 -5.1234 -1.6367

JOB |

Energies

Energy Value Units
SCF Done: -1529.03167859 Eh
Zero-point correction 0.337455 Eh
Thermal correction to Energy 0.360400 Eh
Thermal correction to Enthalpy 0.361344 Eh
Thermal correction to Gibbs Free Energy 0.282361 Eh
Sum of electronic and zero-point Energies -1528.694224 Eh
Sum of electronic and thermal Energies -1528.671278 Eh
Sum of electronic and thermal Enthalpies -1528.670334 Eh
Sum of electronic and thermal Free Energies -1528.749318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2025 6.9631 -0.5501 7.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3623 -133.8025 -127.8298 -6.2946 -5.1234 -1.6367

JOB |

Energies

Energy Value Units
SCF Done: -1529.03167859 Eh

Energy Value Units
HF -1529.0316786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2025 6.9631 -0.5501 7.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3623 -133.8025 -127.8298 -6.2946 -5.1234 -1.6367

JOB |

Energies

Energy Value Units
SCF Done: -1529.03167859 Eh

Energy Value Units
HF -1529.0316786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2025 6.9631 -0.5501 7.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3623 -133.8025 -127.8298 -6.2946 -5.1234 -1.6367

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1529.12941504 Eh

Energy Value Units
HF -1529.129415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1587 6.8140 -0.7342 6.9507

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5774 -133.2471 -127.0293 -6.2610 -4.5748 -1.3646

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