GENERAL INFO

Title: 000177913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 5 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: -2834.65568759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7528 0.9093 -4.9231 5.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8954 -133.4967 -132.0455 13.3442 -9.5045 -1.9281

JOB |

Energies

Energy Value Units
SCF Done: -2834.65565703 Eh
Zero-point correction 0.133064 Eh
Thermal correction to Energy 0.149168 Eh
Thermal correction to Enthalpy 0.150112 Eh
Thermal correction to Gibbs Free Energy 0.087932 Eh
Sum of electronic and zero-point Energies -2834.522593 Eh
Sum of electronic and thermal Energies -2834.506489 Eh
Sum of electronic and thermal Enthalpies -2834.505545 Eh
Sum of electronic and thermal Free Energies -2834.567725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5690 0.2636 5.0602 5.3045

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0957 -132.8366 -127.5401 -11.2923 -12.6239 2.4981

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