GENERAL INFO

Title: 000061526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -334.630832887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7377 0.6771 -0.0006 1.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4823 -30.2293 -24.3564 1.5032 0.0002 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -334.630827690 Eh
Zero-point correction 0.015127 Eh
Thermal correction to Energy 0.020298 Eh
Thermal correction to Enthalpy 0.021242 Eh
Thermal correction to Gibbs Free Energy -0.013413 Eh
Sum of electronic and zero-point Energies -334.615701 Eh
Sum of electronic and thermal Energies -334.610530 Eh
Sum of electronic and thermal Enthalpies -334.609586 Eh
Sum of electronic and thermal Free Energies -334.644241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7735 -0.5764 0.0006 1.8648

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.2780 -30.3741 -24.3564 -1.4325 -0.0003 0.0029

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