GENERAL INFO

Title: 000006951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -1543.30782110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5986 -2.9094 0.2701 4.6354

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9761 -100.6020 -93.4061 -1.7043 -1.5783 2.7536

JOB |

Energies

Energy Value Units
SCF Done: -1543.30785000 Eh
Zero-point correction 0.093577 Eh
Thermal correction to Energy 0.106280 Eh
Thermal correction to Enthalpy 0.107225 Eh
Thermal correction to Gibbs Free Energy 0.051513 Eh
Sum of electronic and zero-point Energies -1543.214273 Eh
Sum of electronic and thermal Energies -1543.201570 Eh
Sum of electronic and thermal Enthalpies -1543.200625 Eh
Sum of electronic and thermal Free Energies -1543.256337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8550 2.5730 -0.0869 4.6356

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2597 -91.4190 -93.5802 0.9527 2.2754 -2.1131

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