GENERAL INFO

Title: 000177910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104889
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: -2834.66306544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0676 -1.9082 -1.7285 2.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2572 -136.5237 -127.2310 -3.1222 -3.3443 1.7086

JOB |

Energies

Energy Value Units
SCF Done: -2834.66302320 Eh
Zero-point correction 0.133452 Eh
Thermal correction to Energy 0.150285 Eh
Thermal correction to Enthalpy 0.151229 Eh
Thermal correction to Gibbs Free Energy 0.086625 Eh
Sum of electronic and zero-point Energies -2834.529572 Eh
Sum of electronic and thermal Energies -2834.512738 Eh
Sum of electronic and thermal Enthalpies -2834.511794 Eh
Sum of electronic and thermal Free Energies -2834.576398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0916 -2.5075 0.5386 2.7873

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2641 -127.1413 -134.9762 -3.8311 0.7196 3.7793

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