GENERAL INFO

Title: oxadixyl_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380919
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

JOB |

Energies

Energy Value Units
SCF Done: -955.017180194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7661 -0.5363 4.8990 4.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8050 -122.1242 -117.9241 10.0377 3.0605 -0.2133

JOB |

Energies

Energy Value Units
SCF Done: -955.017180194 Eh
Zero-point correction 0.310250 Eh
Thermal correction to Energy 0.329623 Eh
Thermal correction to Enthalpy 0.330567 Eh
Thermal correction to Gibbs Free Energy 0.262644 Eh
Sum of electronic and zero-point Energies -954.706930 Eh
Sum of electronic and thermal Energies -954.687558 Eh
Sum of electronic and thermal Enthalpies -954.686613 Eh
Sum of electronic and thermal Free Energies -954.754536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7661 -0.5363 4.8990 4.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8050 -122.1242 -117.9241 10.0377 3.0605 -0.2133

JOB |

Energies

Energy Value Units
SCF Done: -955.017180195 Eh

Energy Value Units
HF -955.0171802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7661 -0.5363 4.8990 4.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8050 -122.1242 -117.9241 10.0377 3.0605 -0.2133

JOB |

Energies

Energy Value Units
SCF Done: -955.017180195 Eh

Energy Value Units
HF -955.0171802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7661 -0.5363 4.8990 4.9875

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8050 -122.1242 -117.9241 10.0377 3.0605 -0.2133

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -955.083644104 Eh

Energy Value Units
HF -955.0836441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7946 -0.5982 4.8327 4.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9028 -121.7700 -117.8444 9.5365 3.1986 -0.1980

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