GENERAL INFO

Title: 000181441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108234
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: -2834.66637601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0630 -0.2962 -1.5127 1.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7704 -137.9843 -138.1387 -6.5179 -7.4426 0.6225

JOB |

Energies

Energy Value Units
SCF Done: -2834.66638274 Eh
Zero-point correction 0.133058 Eh
Thermal correction to Energy 0.149156 Eh
Thermal correction to Enthalpy 0.150100 Eh
Thermal correction to Gibbs Free Energy 0.087805 Eh
Sum of electronic and zero-point Energies -2834.533325 Eh
Sum of electronic and thermal Energies -2834.517227 Eh
Sum of electronic and thermal Enthalpies -2834.516283 Eh
Sum of electronic and thermal Free Energies -2834.578578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0730 1.1444 -1.0321 1.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9302 -137.1490 -138.8101 -9.7092 2.3483 0.1299

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