GENERAL INFO

Title: Propetamphos_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387927
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H20NO4PS
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: -1488.70569254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8159 3.5985 -3.4628 5.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9263 -112.3465 -125.0529 8.6326 15.0211 0.8533

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Energies

Energy Value Units
SCF Done: -1488.70569254 Eh
Zero-point correction 0.302101 Eh
Thermal correction to Energy 0.324385 Eh
Thermal correction to Enthalpy 0.325329 Eh
Thermal correction to Gibbs Free Energy 0.246992 Eh
Sum of electronic and zero-point Energies -1488.403592 Eh
Sum of electronic and thermal Energies -1488.381308 Eh
Sum of electronic and thermal Enthalpies -1488.380364 Eh
Sum of electronic and thermal Free Energies -1488.458701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8159 3.5985 -3.4628 5.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9263 -112.3465 -125.0529 8.6326 15.0211 0.8533

JOB |

Energies

Energy Value Units
SCF Done: -1488.70569254 Eh

Energy Value Units
HF -1488.7056925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8159 3.5985 -3.4628 5.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9263 -112.3465 -125.0529 8.6326 15.0211 0.8533

JOB |

Energies

Energy Value Units
SCF Done: -1488.70569254 Eh

Energy Value Units
HF -1488.7056925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8159 3.5985 -3.4628 5.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9263 -112.3465 -125.0529 8.6326 15.0211 0.8533

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1488.79141463 Eh

Energy Value Units
HF -1488.7914146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9939 3.6806 -3.4772 5.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3862 -111.9675 -124.5877 8.2809 15.1847 0.8994

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