GENERAL INFO

Title: oxadixyl_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380918
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: -955.015543141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5593 1.3544 5.4726 5.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1301 -120.2110 -118.4710 -11.4544 -3.1110 0.2797

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Energies

Energy Value Units
SCF Done: -955.015543141 Eh
Zero-point correction 0.310495 Eh
Thermal correction to Energy 0.329893 Eh
Thermal correction to Enthalpy 0.330837 Eh
Thermal correction to Gibbs Free Energy 0.262684 Eh
Sum of electronic and zero-point Energies -954.705048 Eh
Sum of electronic and thermal Energies -954.685650 Eh
Sum of electronic and thermal Enthalpies -954.684706 Eh
Sum of electronic and thermal Free Energies -954.752859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5593 1.3544 5.4726 5.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1301 -120.2110 -118.4710 -11.4544 -3.1110 0.2797

JOB |

Energies

Energy Value Units
SCF Done: -955.015543141 Eh

Energy Value Units
HF -955.0155431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5593 1.3544 5.4726 5.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1302 -120.2110 -118.4710 -11.4544 -3.1110 0.2796

JOB |

Energies

Energy Value Units
SCF Done: -955.015543141 Eh

Energy Value Units
HF -955.0155431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5593 1.3544 5.4726 5.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1301 -120.2110 -118.4710 -11.4544 -3.1110 0.2797

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -955.082296658 Eh

Energy Value Units
HF -955.0822967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4441 1.2058 5.3819 5.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7390 -119.9731 -118.3994 -10.8706 -3.2342 0.1768

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