GENERAL INFO

Title: 000167469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -2953.71658286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1988 -0.6808 2.0671 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0116 -109.0835 -106.3441 -1.4361 -0.6770 -1.3555

JOB |

Energies

Energy Value Units
SCF Done: -2953.71659272 Eh
Zero-point correction 0.102637 Eh
Thermal correction to Energy 0.116207 Eh
Thermal correction to Enthalpy 0.117151 Eh
Thermal correction to Gibbs Free Energy 0.058196 Eh
Sum of electronic and zero-point Energies -2953.613955 Eh
Sum of electronic and thermal Energies -2953.600386 Eh
Sum of electronic and thermal Enthalpies -2953.599442 Eh
Sum of electronic and thermal Free Energies -2953.658397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2436 -0.0334 -2.1715 2.1854

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9796 -109.6660 -105.3280 1.7079 0.0437 0.1138

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