GENERAL INFO

Title: 000191615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 Cl 5 N 1
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: -2777.83735012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5497 0.2751 0.5416 0.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4194 -132.2937 -131.0667 -1.9564 -1.1617 3.9763

JOB |

Energies

Energy Value Units
SCF Done: -2777.83744620 Eh
Zero-point correction 0.164688 Eh
Thermal correction to Energy 0.179475 Eh
Thermal correction to Enthalpy 0.180419 Eh
Thermal correction to Gibbs Free Energy 0.122238 Eh
Sum of electronic and zero-point Energies -2777.672759 Eh
Sum of electronic and thermal Energies -2777.657972 Eh
Sum of electronic and thermal Enthalpies -2777.657027 Eh
Sum of electronic and thermal Free Energies -2777.715209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4776 0.2783 -0.6048 0.8194

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6186 -132.5333 -130.4811 0.7096 0.4732 -4.0618

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