GENERAL INFO

Title: 000114877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90041
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: -2222.84835602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0541 -97.7397 -110.3930 -6.8545 -0.0004 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2222.84831137 Eh
Zero-point correction 0.106512 Eh
Thermal correction to Energy 0.118667 Eh
Thermal correction to Enthalpy 0.119611 Eh
Thermal correction to Gibbs Free Energy 0.066660 Eh
Sum of electronic and zero-point Energies -2222.741799 Eh
Sum of electronic and thermal Energies -2222.729645 Eh
Sum of electronic and thermal Enthalpies -2222.728701 Eh
Sum of electronic and thermal Free Energies -2222.781651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2699 -96.5216 -110.3929 4.6852 0.0004 0.0007

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