GENERAL INFO

Title: 000114934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 1 N 1 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: -739.919455048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8357 -0.4728 0.0007 0.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2837 -36.6734 -32.9809 -0.0894 0.0047 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -739.919461040 Eh
Zero-point correction 0.013509 Eh
Thermal correction to Energy 0.018576 Eh
Thermal correction to Enthalpy 0.019520 Eh
Thermal correction to Gibbs Free Energy -0.015645 Eh
Sum of electronic and zero-point Energies -739.905952 Eh
Sum of electronic and thermal Energies -739.900885 Eh
Sum of electronic and thermal Enthalpies -739.899941 Eh
Sum of electronic and thermal Free Energies -739.935106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8199 0.5000 -0.0006 0.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9924 -36.6670 -32.9809 0.0167 -0.0041 -0.0009

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