GENERAL INFO

Title: 000149102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 1 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: -1275.39674641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2307 3.3954 -0.0007 5.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6109 -104.4861 -110.7784 3.7198 -0.0068 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1275.39671784 Eh
Zero-point correction 0.155429 Eh
Thermal correction to Energy 0.169409 Eh
Thermal correction to Enthalpy 0.170354 Eh
Thermal correction to Gibbs Free Energy 0.113415 Eh
Sum of electronic and zero-point Energies -1275.241289 Eh
Sum of electronic and thermal Energies -1275.227308 Eh
Sum of electronic and thermal Enthalpies -1275.226364 Eh
Sum of electronic and thermal Free Energies -1275.283303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0322 3.6287 0.0007 5.4246

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8254 -104.1799 -110.7790 -6.2751 -0.0068 -0.0031

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