GENERAL INFO

Title: 000008383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1124.34238114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1037 -6.5868 -0.0001 8.9801

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5288 -76.5603 -87.6542 6.0508 0.0043 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1124.34238564 Eh
Zero-point correction 0.153097 Eh
Thermal correction to Energy 0.166892 Eh
Thermal correction to Enthalpy 0.167836 Eh
Thermal correction to Gibbs Free Energy 0.109732 Eh
Sum of electronic and zero-point Energies -1124.189289 Eh
Sum of electronic and thermal Energies -1124.175494 Eh
Sum of electronic and thermal Enthalpies -1124.174550 Eh
Sum of electronic and thermal Free Energies -1124.232654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3617 7.8498 0.0001 8.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9775 -73.6855 -87.6537 1.5792 -0.0030 0.0065

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