GENERAL INFO

Title: oxadixyl_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380910
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: -955.039609586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9811 1.4220 10.5018 11.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4744 -127.0549 -116.3719 -3.7044 14.4127 0.5261

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Energies

Energy Value Units
SCF Done: -955.039609586 Eh
Zero-point correction 0.309716 Eh
Thermal correction to Energy 0.329330 Eh
Thermal correction to Enthalpy 0.330274 Eh
Thermal correction to Gibbs Free Energy 0.261229 Eh
Sum of electronic and zero-point Energies -954.729894 Eh
Sum of electronic and thermal Energies -954.710279 Eh
Sum of electronic and thermal Enthalpies -954.709335 Eh
Sum of electronic and thermal Free Energies -954.778380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9811 1.4220 10.5018 11.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4744 -127.0549 -116.3719 -3.7044 14.4127 0.5261

JOB |

Energies

Energy Value Units
SCF Done: -955.039609586 Eh

Energy Value Units
HF -955.0396096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9811 1.4220 10.5018 11.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4744 -127.0549 -116.3719 -3.7044 14.4127 0.5261

JOB |

Energies

Energy Value Units
SCF Done: -955.039609586 Eh

Energy Value Units
HF -955.0396096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9811 1.4220 10.5018 11.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4744 -127.0549 -116.3719 -3.7044 14.4127 0.5261

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -955.104884283 Eh

Energy Value Units
HF -955.1048843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8503 1.4982 10.2565 10.7501

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1769 -126.5298 -116.2415 -3.5401 13.9414 0.8302

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