GENERAL INFO

Title: 000036220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23922
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: -3833.17980407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0596 -0.5921 -0.1953 0.6263

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8990 -125.5632 -122.2218 0.6264 2.3087 0.1474

JOB |

Energies

Energy Value Units
SCF Done: -3833.17980377 Eh
Zero-point correction 0.054193 Eh
Thermal correction to Energy 0.068728 Eh
Thermal correction to Enthalpy 0.069672 Eh
Thermal correction to Gibbs Free Energy 0.010476 Eh
Sum of electronic and zero-point Energies -3833.125611 Eh
Sum of electronic and thermal Energies -3833.111076 Eh
Sum of electronic and thermal Enthalpies -3833.110132 Eh
Sum of electronic and thermal Free Energies -3833.169328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0505 0.5944 0.1911 0.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0283 -125.5401 -122.0976 -0.6192 -2.0559 0.2200

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