GENERAL INFO

Title: 000100539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 Cl 4 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: -2428.37765745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4596 0.0184 -1.7259 5.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8362 -122.1785 -128.8393 0.0234 -0.9204 0.0222

JOB |

Energies

Energy Value Units
SCF Done: -2428.37765045 Eh
Zero-point correction 0.126029 Eh
Thermal correction to Energy 0.142939 Eh
Thermal correction to Enthalpy 0.143883 Eh
Thermal correction to Gibbs Free Energy 0.078371 Eh
Sum of electronic and zero-point Energies -2428.251621 Eh
Sum of electronic and thermal Energies -2428.234712 Eh
Sum of electronic and thermal Enthalpies -2428.233767 Eh
Sum of electronic and thermal Free Energies -2428.299280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4204 0.0362 -1.8452 5.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9977 -122.1792 -128.8721 0.0162 -0.9613 0.0439

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