GENERAL INFO

Title: 000030117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 8
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: -3833.17533091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6167 0.1677 -1.3938 1.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2289 -125.9967 -122.1559 0.7710 0.9869 -0.3755

JOB |

Energies

Energy Value Units
SCF Done: -3833.17534429 Eh
Zero-point correction 0.054068 Eh
Thermal correction to Energy 0.068587 Eh
Thermal correction to Enthalpy 0.069531 Eh
Thermal correction to Gibbs Free Energy 0.010728 Eh
Sum of electronic and zero-point Energies -3833.121276 Eh
Sum of electronic and thermal Energies -3833.106757 Eh
Sum of electronic and thermal Enthalpies -3833.105813 Eh
Sum of electronic and thermal Free Energies -3833.164616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6180 -0.1234 -1.3978 1.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1756 -126.0638 -122.0390 0.9149 -0.9948 0.2458

Report data Creative Commons License
This HTML file Creative Commons License