GENERAL INFO

Title: Fenamiphos_CONF189_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388423
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: -1529.03181083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1792 5.3803 -1.5214 5.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9632 -135.1251 -126.5583 17.1644 9.7013 1.2049

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Energies

Energy Value Units
SCF Done: -1529.03181083 Eh
Zero-point correction 0.337700 Eh
Thermal correction to Energy 0.360540 Eh
Thermal correction to Enthalpy 0.361484 Eh
Thermal correction to Gibbs Free Energy 0.283626 Eh
Sum of electronic and zero-point Energies -1528.694111 Eh
Sum of electronic and thermal Energies -1528.671271 Eh
Sum of electronic and thermal Enthalpies -1528.670327 Eh
Sum of electronic and thermal Free Energies -1528.748185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1792 5.3803 -1.5214 5.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9632 -135.1251 -126.5583 17.1644 9.7013 1.2049

JOB |

Energies

Energy Value Units
SCF Done: -1529.03181083 Eh

Energy Value Units
HF -1529.0318108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1792 5.3803 -1.5214 5.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9632 -135.1251 -126.5583 17.1644 9.7013 1.2049

JOB |

Energies

Energy Value Units
SCF Done: -1529.03181083 Eh

Energy Value Units
HF -1529.0318108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1792 5.3803 -1.5214 5.7143

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9632 -135.1251 -126.5583 17.1644 9.7013 1.2049

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1529.12950165 Eh

Energy Value Units
HF -1529.1295016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1382 5.2774 -1.2717 5.5465

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1128 -134.5792 -125.7772 16.9057 9.9760 0.9104

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