GENERAL INFO

Title: 000006214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 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: -2835.92458579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0508 -85.5294 -85.5316 0.0012 0.0014 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -2835.92458854 Eh
Zero-point correction 0.016853 Eh
Thermal correction to Energy 0.026435 Eh
Thermal correction to Enthalpy 0.027379 Eh
Thermal correction to Gibbs Free Energy -0.019550 Eh
Sum of electronic and zero-point Energies -2835.907735 Eh
Sum of electronic and thermal Energies -2835.898153 Eh
Sum of electronic and thermal Enthalpies -2835.897209 Eh
Sum of electronic and thermal Free Energies -2835.944139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0513 -85.5294 -85.5316 -0.0002 0.0010 0.0013

Report data Creative Commons License
This HTML file Creative Commons License