GENERAL INFO

Title: oxadixyl_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380917
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: -955.015053949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8502 -1.5529 3.5009 4.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5373 -113.4977 -113.4540 -0.4405 -12.1073 -3.3495

JOB |

Energies

Energy Value Units
SCF Done: -955.015053949 Eh
Zero-point correction 0.310345 Eh
Thermal correction to Energy 0.329756 Eh
Thermal correction to Enthalpy 0.330700 Eh
Thermal correction to Gibbs Free Energy 0.262232 Eh
Sum of electronic and zero-point Energies -954.704709 Eh
Sum of electronic and thermal Energies -954.685298 Eh
Sum of electronic and thermal Enthalpies -954.684354 Eh
Sum of electronic and thermal Free Energies -954.752822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8502 -1.5529 3.5009 4.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5373 -113.4977 -113.4540 -0.4405 -12.1073 -3.3495

JOB |

Energies

Energy Value Units
SCF Done: -955.015053949 Eh

Energy Value Units
HF -955.0150539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8502 -1.5529 3.5009 4.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5373 -113.4977 -113.4540 -0.4405 -12.1073 -3.3495

JOB |

Energies

Energy Value Units
SCF Done: -955.015053949 Eh

Energy Value Units
HF -955.0150539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8502 -1.5529 3.5009 4.7740

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5373 -113.4977 -113.4540 -0.4405 -12.1073 -3.3495

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -955.081654889 Eh

Energy Value Units
HF -955.0816549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7779 -1.5575 3.4312 4.6814

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7140 -113.6003 -113.5334 -0.0064 -11.8279 -3.2594

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