GENERAL INFO

Title: oxadixyl_CONF24_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380907
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: -955.039301872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3812 5.2421 -6.7445 9.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3034 -130.4979 -109.3283 -3.1420 -3.7685 -12.2849

JOB |

Energies

Energy Value Units
SCF Done: -955.039301872 Eh
Zero-point correction 0.310160 Eh
Thermal correction to Energy 0.329641 Eh
Thermal correction to Enthalpy 0.330585 Eh
Thermal correction to Gibbs Free Energy 0.262396 Eh
Sum of electronic and zero-point Energies -954.729142 Eh
Sum of electronic and thermal Energies -954.709661 Eh
Sum of electronic and thermal Enthalpies -954.708717 Eh
Sum of electronic and thermal Free Energies -954.776906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3812 5.2421 -6.7445 9.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3034 -130.4979 -109.3283 -3.1420 -3.7685 -12.2849

JOB |

Energies

Energy Value Units
SCF Done: -955.039301872 Eh

Energy Value Units
HF -955.0393019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3812 5.2421 -6.7445 9.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3034 -130.4979 -109.3283 -3.1420 -3.7685 -12.2849

JOB |

Energies

Energy Value Units
SCF Done: -955.039301872 Eh

Energy Value Units
HF -955.0393019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3812 5.2421 -6.7445 9.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3034 -130.4979 -109.3283 -3.1420 -3.7685 -12.2849

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -955.104067662 Eh

Energy Value Units
HF -955.1040677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2706 5.2195 -6.7344 9.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1420 -129.7145 -109.4532 -3.0488 -4.0681 -11.9648

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