GENERAL INFO

Title: 000272140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H5ClN2O4
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: -1329.51346885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8459 6.1983 -0.0099 6.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7540 -108.3658 -113.1415 -3.4739 -0.0144 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -1329.51328479 Eh
Zero-point correction 0.150422 Eh
Thermal correction to Energy 0.164904 Eh
Thermal correction to Enthalpy 0.165849 Eh
Thermal correction to Gibbs Free Energy 0.108084 Eh
Sum of electronic and zero-point Energies -1329.362862 Eh
Sum of electronic and thermal Energies -1329.348380 Eh
Sum of electronic and thermal Enthalpies -1329.347436 Eh
Sum of electronic and thermal Free Energies -1329.405201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1980 6.2527 0.0079 6.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5107 -108.3393 -113.1381 10.8090 -0.0138 -0.0114

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