GENERAL INFO

Title: oxadixyl_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380906
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: -955.040212170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6217 1.6887 11.6788 12.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9915 -127.4390 -116.6863 5.7269 -15.3273 -1.5553

JOB |

Energies

Energy Value Units
SCF Done: -955.040212170 Eh
Zero-point correction 0.309928 Eh
Thermal correction to Energy 0.329480 Eh
Thermal correction to Enthalpy 0.330424 Eh
Thermal correction to Gibbs Free Energy 0.261734 Eh
Sum of electronic and zero-point Energies -954.730284 Eh
Sum of electronic and thermal Energies -954.710733 Eh
Sum of electronic and thermal Enthalpies -954.709788 Eh
Sum of electronic and thermal Free Energies -954.778478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6217 1.6887 11.6788 12.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9915 -127.4390 -116.6863 5.7269 -15.3273 -1.5553

JOB |

Energies

Energy Value Units
SCF Done: -955.040212170 Eh

Energy Value Units
HF -955.0402122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6217 1.6887 11.6788 12.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9915 -127.4390 -116.6863 5.7269 -15.3273 -1.5553

JOB |

Energies

Energy Value Units
SCF Done: -955.040212170 Eh

Energy Value Units
HF -955.0402122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6217 1.6887 11.6788 12.0879

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9915 -127.4390 -116.6863 5.7269 -15.3273 -1.5553

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -955.105015153 Eh

Energy Value Units
HF -955.1050152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4960 1.7518 11.4554 11.8544

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5965 -126.9411 -116.5633 5.5401 -14.9081 -1.1992

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