GENERAL INFO

Title: 000083812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -2108.67207911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2173 -2.4326 2.0607 3.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5226 -85.9226 -92.3852 0.0082 6.2759 -1.2153

JOB |

Energies

Energy Value Units
SCF Done: -2108.67208518 Eh
Zero-point correction 0.088744 Eh
Thermal correction to Energy 0.099553 Eh
Thermal correction to Enthalpy 0.100498 Eh
Thermal correction to Gibbs Free Energy 0.049785 Eh
Sum of electronic and zero-point Energies -2108.583341 Eh
Sum of electronic and thermal Energies -2108.572532 Eh
Sum of electronic and thermal Enthalpies -2108.571588 Eh
Sum of electronic and thermal Free Energies -2108.622300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1723 -2.3340 -2.1758 3.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8601 -84.7681 -91.3743 -0.1174 6.2312 2.3402

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