GENERAL INFO

Title: 000014939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9049
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: -2108.67807980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3041 0.0000 -1.7108 2.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0396 -89.8445 -92.5891 0.0002 -5.4608 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -2108.67808582 Eh
Zero-point correction 0.088616 Eh
Thermal correction to Energy 0.099463 Eh
Thermal correction to Enthalpy 0.100407 Eh
Thermal correction to Gibbs Free Energy 0.049622 Eh
Sum of electronic and zero-point Energies -2108.589470 Eh
Sum of electronic and thermal Energies -2108.578623 Eh
Sum of electronic and thermal Enthalpies -2108.577678 Eh
Sum of electronic and thermal Free Energies -2108.628464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3417 0.0000 -1.6814 2.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9004 -89.8444 -92.1184 -0.0001 5.0492 0.0000

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