GENERAL INFO

Title: 000051387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 Cl 2 N 1 O 4
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: -1734.76933010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7511 2.3870 -0.0003 3.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6751 -115.8511 -122.2677 8.6978 -0.0013 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1734.76934014 Eh
Zero-point correction 0.145738 Eh
Thermal correction to Energy 0.161046 Eh
Thermal correction to Enthalpy 0.161991 Eh
Thermal correction to Gibbs Free Energy 0.101692 Eh
Sum of electronic and zero-point Energies -1734.623602 Eh
Sum of electronic and thermal Energies -1734.608294 Eh
Sum of electronic and thermal Enthalpies -1734.607350 Eh
Sum of electronic and thermal Free Energies -1734.667648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7163 -2.4265 -0.0003 3.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7884 -115.8568 -122.2678 10.7062 0.0015 -0.0005

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