GENERAL INFO

Title: 000051454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 5 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: -2908.58367886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2204 -1.2048 0.0002 1.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5879 -138.0695 -143.4845 -9.8901 0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2908.58367034 Eh
Zero-point correction 0.115511 Eh
Thermal correction to Energy 0.132225 Eh
Thermal correction to Enthalpy 0.133169 Eh
Thermal correction to Gibbs Free Energy 0.069038 Eh
Sum of electronic and zero-point Energies -2908.468159 Eh
Sum of electronic and thermal Energies -2908.451445 Eh
Sum of electronic and thermal Enthalpies -2908.450501 Eh
Sum of electronic and thermal Free Energies -2908.514632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1339 1.2867 -0.0002 1.7150

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4819 -136.4637 -143.4860 9.2888 0.0000 0.0004

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