GENERAL INFO

Title: piperophos_CONF1651_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256707
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: -1969.00935907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5280 0.8664 -1.4512 4.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5231 -148.7385 -164.5760 -5.4051 10.4370 18.3902

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Energies

Energy Value Units
SCF Done: -1969.00935907 Eh
Zero-point correction 0.419466 Eh
Thermal correction to Energy 0.444672 Eh
Thermal correction to Enthalpy 0.445616 Eh
Thermal correction to Gibbs Free Energy 0.363075 Eh
Sum of electronic and zero-point Energies -1968.589893 Eh
Sum of electronic and thermal Energies -1968.564687 Eh
Sum of electronic and thermal Enthalpies -1968.563743 Eh
Sum of electronic and thermal Free Energies -1968.646284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5280 0.8664 -1.4512 4.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5231 -148.7385 -164.5760 -5.4051 10.4370 18.3902

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Energies

Energy Value Units
SCF Done: -1969.00935907 Eh

Energy Value Units
HF -1969.0093591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5280 0.8664 -1.4512 4.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5230 -148.7385 -164.5760 -5.4051 10.4370 18.3902

JOB |

Energies

Energy Value Units
SCF Done: -1969.00935907 Eh

Energy Value Units
HF -1969.0093591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5280 0.8664 -1.4512 4.8331

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5230 -148.7385 -164.5760 -5.4051 10.4370 18.3902

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1969.10127681 Eh

Energy Value Units
HF -1969.1012768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6005 0.9118 -1.4885 4.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2479 -148.2619 -163.9895 -5.5280 10.4988 18.0695

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