GENERAL INFO

Title: oxadixyl_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380908
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -955.038755870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8266 -8.0694 -6.2451 12.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7550 -120.6862 -114.4177 20.8918 9.4391 -1.3214

JOB |

Energies

Energy Value Units
SCF Done: -955.038755870 Eh
Zero-point correction 0.309336 Eh
Thermal correction to Energy 0.328968 Eh
Thermal correction to Enthalpy 0.329912 Eh
Thermal correction to Gibbs Free Energy 0.261085 Eh
Sum of electronic and zero-point Energies -954.729420 Eh
Sum of electronic and thermal Energies -954.709788 Eh
Sum of electronic and thermal Enthalpies -954.708844 Eh
Sum of electronic and thermal Free Energies -954.777671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8266 -8.0694 -6.2451 12.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7550 -120.6862 -114.4177 20.8918 9.4391 -1.3214

JOB |

Energies

Energy Value Units
SCF Done: -955.038755870 Eh

Energy Value Units
HF -955.0387559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8266 -8.0694 -6.2451 12.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7550 -120.6862 -114.4177 20.8918 9.4391 -1.3214

JOB |

Energies

Energy Value Units
SCF Done: -955.038755870 Eh

Energy Value Units
HF -955.0387559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8266 -8.0694 -6.2451 12.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7550 -120.6862 -114.4177 20.8918 9.4391 -1.3214

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -955.103450610 Eh

Energy Value Units
HF -955.1034506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6463 -7.9732 -6.0443 12.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5192 -120.4795 -114.4482 20.7146 9.2992 -1.1507

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