GENERAL INFO

Title: 000133780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 Cl 5 N 1 O 2
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: -2925.83402108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2059 1.4023 0.3839 1.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7591 -139.1097 -145.8451 8.7898 -6.0621 1.9813

JOB |

Energies

Energy Value Units
SCF Done: -2925.83401000 Eh
Zero-point correction 0.125941 Eh
Thermal correction to Energy 0.144051 Eh
Thermal correction to Enthalpy 0.144996 Eh
Thermal correction to Gibbs Free Energy 0.077159 Eh
Sum of electronic and zero-point Energies -2925.708069 Eh
Sum of electronic and thermal Energies -2925.689959 Eh
Sum of electronic and thermal Enthalpies -2925.689014 Eh
Sum of electronic and thermal Free Energies -2925.756851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1382 1.2189 -0.8066 1.4681

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8760 -142.4859 -143.7843 -10.4890 -2.7476 -3.5596

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