GENERAL INFO

Title: 000086206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 5 Cl 4 N 3 O 3
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: -2650.89196258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9346 -1.0472 1.1076 5.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1744 -162.3810 -139.9075 -4.5212 -1.6150 -8.4365

JOB |

Energies

Energy Value Units
SCF Done: -2650.89198005 Eh
Zero-point correction 0.146599 Eh
Thermal correction to Energy 0.165147 Eh
Thermal correction to Enthalpy 0.166091 Eh
Thermal correction to Gibbs Free Energy 0.095534 Eh
Sum of electronic and zero-point Energies -2650.745381 Eh
Sum of electronic and thermal Energies -2650.726833 Eh
Sum of electronic and thermal Enthalpies -2650.725889 Eh
Sum of electronic and thermal Free Energies -2650.796446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9229 1.0788 1.1285 5.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4151 -160.5670 -141.4988 -4.9612 2.4381 10.4256

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