GENERAL INFO

Title: piperophos_CONF1326_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369344
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H28NO3PS2
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: -1969.00939362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6770 -1.5249 0.9326 4.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1480 -143.3965 -171.5655 -5.8795 8.3916 15.8330

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Energies

Energy Value Units
SCF Done: -1969.00939362 Eh
Zero-point correction 0.419618 Eh
Thermal correction to Energy 0.444738 Eh
Thermal correction to Enthalpy 0.445682 Eh
Thermal correction to Gibbs Free Energy 0.362681 Eh
Sum of electronic and zero-point Energies -1968.589776 Eh
Sum of electronic and thermal Energies -1968.564656 Eh
Sum of electronic and thermal Enthalpies -1968.563712 Eh
Sum of electronic and thermal Free Energies -1968.646712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6770 -1.5249 0.9326 4.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1480 -143.3965 -171.5655 -5.8795 8.3916 15.8330

JOB |

Energies

Energy Value Units
SCF Done: -1969.00939362 Eh

Energy Value Units
HF -1969.0093936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6770 -1.5249 0.9326 4.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1480 -143.3965 -171.5655 -5.8795 8.3916 15.8330

JOB |

Energies

Energy Value Units
SCF Done: -1969.00939362 Eh

Energy Value Units
HF -1969.0093936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6770 -1.5249 0.9326 4.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1480 -143.3965 -171.5655 -5.8795 8.3916 15.8330

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1969.10114290 Eh

Energy Value Units
HF -1969.1011429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7358 -1.5338 1.0209 4.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8906 -143.1107 -170.8177 -5.8231 8.5602 15.6839

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