GENERAL INFO

Title: Isofenphos_CONF134_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388317
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H24NO4PS
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

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Energies

Energy Value Units
SCF Done: -1681.73629289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9713 1.5934 4.8857 5.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2315 -151.4216 -149.1707 -24.2420 2.1422 -2.0916

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Energies

Energy Value Units
SCF Done: -1681.73629289 Eh
Zero-point correction 0.378617 Eh
Thermal correction to Energy 0.403689 Eh
Thermal correction to Enthalpy 0.404633 Eh
Thermal correction to Gibbs Free Energy 0.321536 Eh
Sum of electronic and zero-point Energies -1681.357676 Eh
Sum of electronic and thermal Energies -1681.332604 Eh
Sum of electronic and thermal Enthalpies -1681.331660 Eh
Sum of electronic and thermal Free Energies -1681.414757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9713 1.5934 4.8857 5.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2315 -151.4216 -149.1707 -24.2420 2.1422 -2.0916

JOB |

Energies

Energy Value Units
SCF Done: -1681.73629289 Eh

Energy Value Units
HF -1681.7362929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9713 1.5934 4.8857 5.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2315 -151.4216 -149.1707 -24.2420 2.1422 -2.0916

JOB |

Energies

Energy Value Units
SCF Done: -1681.73629289 Eh

Energy Value Units
HF -1681.7362929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9713 1.5934 4.8857 5.5041

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2315 -151.4216 -149.1707 -24.2420 2.1422 -2.0916

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1681.83422158 Eh

Energy Value Units
HF -1681.8342216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9647 1.7134 4.6470 5.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6730 -151.2300 -148.3194 -24.0941 1.9677 -2.2167

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