GENERAL INFO

Title: 000029252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22513
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: -3833.18608361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0162 -1.0545 1.0546

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5898 -123.4125 -125.4189 0.4218 0.0022 -0.0374

JOB |

Energies

Energy Value Units
SCF Done: -3833.18608625 Eh
Zero-point correction 0.054241 Eh
Thermal correction to Energy 0.068854 Eh
Thermal correction to Enthalpy 0.069798 Eh
Thermal correction to Gibbs Free Energy 0.009980 Eh
Sum of electronic and zero-point Energies -3833.131845 Eh
Sum of electronic and thermal Energies -3833.117233 Eh
Sum of electronic and thermal Enthalpies -3833.116288 Eh
Sum of electronic and thermal Free Energies -3833.176106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 1.0548 -0.0011 1.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5236 -125.5351 -123.4772 -0.0001 0.7597 -0.0010

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