GENERAL INFO

Title: 000093547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65079
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: -2834.64544775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8812 1.4737 -0.0011 4.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2546 -142.2152 -138.0193 -12.7880 0.0121 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -2834.64538970 Eh
Zero-point correction 0.133007 Eh
Thermal correction to Energy 0.149905 Eh
Thermal correction to Enthalpy 0.150849 Eh
Thermal correction to Gibbs Free Energy 0.084212 Eh
Sum of electronic and zero-point Energies -2834.512383 Eh
Sum of electronic and thermal Energies -2834.495485 Eh
Sum of electronic and thermal Enthalpies -2834.494541 Eh
Sum of electronic and thermal Free Energies -2834.561178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6838 -1.9113 -0.0004 4.1501

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7894 -138.9781 -138.0232 15.4610 0.0028 -0.0004

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