GENERAL INFO

Title: 000108133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -3141.58059565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9656 0.4672 -0.0003 1.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5843 -133.7211 -133.4857 -1.3466 0.0026 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -3141.58059486 Eh
Zero-point correction 0.086901 Eh
Thermal correction to Energy 0.101732 Eh
Thermal correction to Enthalpy 0.102676 Eh
Thermal correction to Gibbs Free Energy 0.042029 Eh
Sum of electronic and zero-point Energies -3141.493694 Eh
Sum of electronic and thermal Energies -3141.478863 Eh
Sum of electronic and thermal Enthalpies -3141.477919 Eh
Sum of electronic and thermal Free Energies -3141.538565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9749 -0.4474 -0.0003 1.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2705 -133.6286 -133.4856 -1.2228 -0.0027 -0.0009

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