GENERAL INFO

Title: Isofenphos_CONF129_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388318
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

JOB |

Energies

Energy Value Units
SCF Done: -1681.73683844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3061 3.5975 -1.8987 4.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9759 -146.2775 -144.7095 16.4128 0.7404 2.1233

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Energies

Energy Value Units
SCF Done: -1681.73683844 Eh
Zero-point correction 0.378605 Eh
Thermal correction to Energy 0.403626 Eh
Thermal correction to Enthalpy 0.404570 Eh
Thermal correction to Gibbs Free Energy 0.322160 Eh
Sum of electronic and zero-point Energies -1681.358233 Eh
Sum of electronic and thermal Energies -1681.333212 Eh
Sum of electronic and thermal Enthalpies -1681.332268 Eh
Sum of electronic and thermal Free Energies -1681.414679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3061 3.5975 -1.8987 4.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9759 -146.2775 -144.7095 16.4128 0.7404 2.1233

JOB |

Energies

Energy Value Units
SCF Done: -1681.73683844 Eh

Energy Value Units
HF -1681.7368384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3061 3.5975 -1.8987 4.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9759 -146.2775 -144.7095 16.4128 0.7404 2.1233

JOB |

Energies

Energy Value Units
SCF Done: -1681.73683844 Eh

Energy Value Units
HF -1681.7368384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3061 3.5975 -1.8987 4.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9759 -146.2775 -144.7095 16.4128 0.7404 2.1233

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1681.83432023 Eh

Energy Value Units
HF -1681.8343202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2995 3.6295 -2.0054 4.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1966 -146.1714 -144.1711 16.2144 0.8086 2.0481

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