GENERAL INFO

Title: 000055067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 6
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: -2913.20656593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0398 -2.2246 -0.4387 2.2678

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8082 -93.5230 -99.9274 0.1906 -0.1362 1.0569

JOB |

Energies

Energy Value Units
SCF Done: -2913.20654031 Eh
Zero-point correction 0.049503 Eh
Thermal correction to Energy 0.061318 Eh
Thermal correction to Enthalpy 0.062262 Eh
Thermal correction to Gibbs Free Energy 0.009705 Eh
Sum of electronic and zero-point Energies -2913.157038 Eh
Sum of electronic and thermal Energies -2913.145222 Eh
Sum of electronic and thermal Enthalpies -2913.144278 Eh
Sum of electronic and thermal Free Energies -2913.196836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 2.2681 -0.0029 2.2681

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7802 -92.5384 -100.1198 -0.0004 0.3746 -0.0065

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