GENERAL INFO

Title: EPN_CONF54_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388496
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H14NO4PS
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: -1637.43069132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4815 0.9611 -4.0211 8.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8813 -112.7770 -139.3138 5.8169 -5.2274 4.7198

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Energies

Energy Value Units
SCF Done: -1637.43069132 Eh
Zero-point correction 0.261447 Eh
Thermal correction to Energy 0.281604 Eh
Thermal correction to Enthalpy 0.282548 Eh
Thermal correction to Gibbs Free Energy 0.207933 Eh
Sum of electronic and zero-point Energies -1637.169244 Eh
Sum of electronic and thermal Energies -1637.149087 Eh
Sum of electronic and thermal Enthalpies -1637.148143 Eh
Sum of electronic and thermal Free Energies -1637.222758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4815 0.9611 -4.0211 8.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8813 -112.7770 -139.3138 5.8169 -5.2274 4.7198

JOB |

Energies

Energy Value Units
SCF Done: -1637.43069132 Eh

Energy Value Units
HF -1637.4306913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4815 0.9611 -4.0211 8.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8813 -112.7770 -139.3138 5.8169 -5.2274 4.7198

JOB |

Energies

Energy Value Units
SCF Done: -1637.43069132 Eh

Energy Value Units
HF -1637.4306913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4815 0.9611 -4.0211 8.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8813 -112.7770 -139.3138 5.8169 -5.2274 4.7198

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1637.52490397 Eh

Energy Value Units
HF -1637.524904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4900 0.8568 -4.1094 8.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1005 -112.6889 -138.6962 5.5967 -5.4191 4.7331

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