GENERAL INFO

Title: oxadixyl_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380913
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: -955.039868626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2726 -7.1233 -5.5978 11.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1753 -120.0650 -115.0231 19.7695 9.1735 -0.8971

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Energies

Energy Value Units
SCF Done: -955.039868626 Eh
Zero-point correction 0.309088 Eh
Thermal correction to Energy 0.328978 Eh
Thermal correction to Enthalpy 0.329922 Eh
Thermal correction to Gibbs Free Energy 0.258978 Eh
Sum of electronic and zero-point Energies -954.730781 Eh
Sum of electronic and thermal Energies -954.710891 Eh
Sum of electronic and thermal Enthalpies -954.709947 Eh
Sum of electronic and thermal Free Energies -954.780891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2726 -7.1233 -5.5978 11.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1753 -120.0650 -115.0231 19.7695 9.1735 -0.8971

JOB |

Energies

Energy Value Units
SCF Done: -955.039868626 Eh

Energy Value Units
HF -955.0398686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2726 -7.1233 -5.5978 11.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1753 -120.0650 -115.0231 19.7695 9.1735 -0.8971

JOB |

Energies

Energy Value Units
SCF Done: -955.039868626 Eh

Energy Value Units
HF -955.0398686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2726 -7.1233 -5.5978 11.0192

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1753 -120.0650 -115.0231 19.7695 9.1735 -0.8971

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -955.105064241 Eh

Energy Value Units
HF -955.1050642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0926 -7.0290 -5.4015 10.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9321 -119.8807 -115.0453 19.5464 9.0217 -0.7347

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