GENERAL INFO

Title: 000055133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 5 O 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: -2833.46768465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1644 -1.7088 0.0002 2.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3516 -133.5565 -138.2149 3.0134 0.0011 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2833.46767884 Eh
Zero-point correction 0.112454 Eh
Thermal correction to Energy 0.127904 Eh
Thermal correction to Enthalpy 0.128849 Eh
Thermal correction to Gibbs Free Energy 0.067514 Eh
Sum of electronic and zero-point Energies -2833.355225 Eh
Sum of electronic and thermal Energies -2833.339774 Eh
Sum of electronic and thermal Enthalpies -2833.338830 Eh
Sum of electronic and thermal Free Energies -2833.400164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1823 -1.6965 0.0002 2.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9190 -132.5549 -138.2149 2.2266 0.0012 -0.0008

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