GENERAL INFO

Title: 000025737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 4
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: -1995.71672383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9053 -0.2541 0.8425 2.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1352 -77.6626 -74.3938 -3.5522 3.2415 -1.6486

JOB |

Energies

Energy Value Units
SCF Done: -1995.71674929 Eh
Zero-point correction 0.093168 Eh
Thermal correction to Energy 0.103110 Eh
Thermal correction to Enthalpy 0.104055 Eh
Thermal correction to Gibbs Free Energy 0.056363 Eh
Sum of electronic and zero-point Energies -1995.623581 Eh
Sum of electronic and thermal Energies -1995.613639 Eh
Sum of electronic and thermal Enthalpies -1995.612695 Eh
Sum of electronic and thermal Free Energies -1995.660386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8130 0.1398 -1.0479 2.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6402 -77.9756 -73.1260 2.6992 -3.3148 -1.2795

Report data Creative Commons License
This HTML file Creative Commons License