GENERAL INFO

Title: oxadixyl_CONF19_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380909
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: -955.041723667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1033 -7.0225 -3.1069 10.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5305 -112.1130 -116.8079 -11.9482 -10.9799 16.1272

JOB |

Energies

Energy Value Units
SCF Done: -955.041723667 Eh
Zero-point correction 0.310015 Eh
Thermal correction to Energy 0.328641 Eh
Thermal correction to Enthalpy 0.329585 Eh
Thermal correction to Gibbs Free Energy 0.263435 Eh
Sum of electronic and zero-point Energies -954.731708 Eh
Sum of electronic and thermal Energies -954.713083 Eh
Sum of electronic and thermal Enthalpies -954.712139 Eh
Sum of electronic and thermal Free Energies -954.778289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1033 -7.0225 -3.1069 10.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5305 -112.1130 -116.8079 -11.9482 -10.9799 16.1272

JOB |

Energies

Energy Value Units
SCF Done: -955.041723667 Eh

Energy Value Units
HF -955.0417237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1033 -7.0225 -3.1069 10.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5305 -112.1130 -116.8079 -11.9482 -10.9799 16.1272

JOB |

Energies

Energy Value Units
SCF Done: -955.041723667 Eh

Energy Value Units
HF -955.0417237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1033 -7.0225 -3.1069 10.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5305 -112.1130 -116.8079 -11.9482 -10.9799 16.1272

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -955.106423856 Eh

Energy Value Units
HF -955.1064239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9774 -6.9250 -3.1203 10.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0864 -111.7875 -116.7038 -12.0902 -10.7305 15.4105

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