GENERAL INFO

Title: 000091652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 4 Cl 4
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: -2222.85488367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8324 -107.6234 -110.3399 -3.4765 0.0004 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -2222.85493430 Eh
Zero-point correction 0.106145 Eh
Thermal correction to Energy 0.118381 Eh
Thermal correction to Enthalpy 0.119326 Eh
Thermal correction to Gibbs Free Energy 0.066061 Eh
Sum of electronic and zero-point Energies -2222.748789 Eh
Sum of electronic and thermal Energies -2222.736553 Eh
Sum of electronic and thermal Enthalpies -2222.735609 Eh
Sum of electronic and thermal Free Energies -2222.788874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4779 -106.9772 -110.3411 3.1969 -0.0005 0.0004

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