GENERAL INFO

Title: oxadixyl_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380912
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H18N2O4
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: -955.040231038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4117 4.4892 -5.9920 8.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4864 -129.0772 -110.1653 -3.1253 -2.9549 -11.5025

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Energies

Energy Value Units
SCF Done: -955.040231038 Eh
Zero-point correction 0.309765 Eh
Thermal correction to Energy 0.329361 Eh
Thermal correction to Enthalpy 0.330306 Eh
Thermal correction to Gibbs Free Energy 0.261489 Eh
Sum of electronic and zero-point Energies -954.730466 Eh
Sum of electronic and thermal Energies -954.710870 Eh
Sum of electronic and thermal Enthalpies -954.709925 Eh
Sum of electronic and thermal Free Energies -954.778742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4117 4.4892 -5.9920 8.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4864 -129.0772 -110.1653 -3.1253 -2.9549 -11.5025

JOB |

Energies

Energy Value Units
SCF Done: -955.040231038 Eh

Energy Value Units
HF -955.040231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4117 4.4892 -5.9920 8.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4864 -129.0772 -110.1653 -3.1253 -2.9549 -11.5025

JOB |

Energies

Energy Value Units
SCF Done: -955.040231038 Eh

Energy Value Units
HF -955.040231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4117 4.4892 -5.9920 8.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4864 -129.0772 -110.1653 -3.1253 -2.9549 -11.5025

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -955.105478825 Eh

Energy Value Units
HF -955.1054788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2936 4.4699 -5.9744 8.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3703 -128.3035 -110.2815 -2.9966 -3.2691 -11.1828

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