GENERAL INFO

Title: oxadixyl_CONF3_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380915
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: -955.016101354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8196 -4.0789 -1.4072 5.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6389 -109.8472 -116.8524 7.1979 2.0259 2.6609

JOB |

Energies

Energy Value Units
SCF Done: -955.016101354 Eh
Zero-point correction 0.310309 Eh
Thermal correction to Energy 0.329763 Eh
Thermal correction to Enthalpy 0.330707 Eh
Thermal correction to Gibbs Free Energy 0.262479 Eh
Sum of electronic and zero-point Energies -954.705793 Eh
Sum of electronic and thermal Energies -954.686338 Eh
Sum of electronic and thermal Enthalpies -954.685394 Eh
Sum of electronic and thermal Free Energies -954.753622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8196 -4.0789 -1.4072 5.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6389 -109.8472 -116.8524 7.1979 2.0259 2.6609

JOB |

Energies

Energy Value Units
SCF Done: -955.016101354 Eh

Energy Value Units
HF -955.0161014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8196 -4.0789 -1.4072 5.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6389 -109.8472 -116.8524 7.1979 2.0259 2.6609

JOB |

Energies

Energy Value Units
SCF Done: -955.016101354 Eh

Energy Value Units
HF -955.0161014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8196 -4.0789 -1.4072 5.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6389 -109.8472 -116.8524 7.1979 2.0259 2.6609

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -955.083108332 Eh

Energy Value Units
HF -955.0831083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7553 -3.9851 -1.3143 5.0200

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9367 -109.8907 -116.8808 7.3576 1.8076 2.5403

Report data Creative Commons License
This HTML file Creative Commons License