GENERAL INFO

Title: 000017205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -3831.93858363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -0.0016 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0494 -120.5767 -122.8554 -1.5417 -0.0638 -0.0384

JOB |

Energies

Energy Value Units
SCF Done: -3831.93856944 Eh
Zero-point correction 0.030160 Eh
Thermal correction to Energy 0.044519 Eh
Thermal correction to Enthalpy 0.045464 Eh
Thermal correction to Gibbs Free Energy -0.014044 Eh
Sum of electronic and zero-point Energies -3831.908410 Eh
Sum of electronic and thermal Energies -3831.894050 Eh
Sum of electronic and thermal Enthalpies -3831.893106 Eh
Sum of electronic and thermal Free Energies -3831.952614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 -0.0016 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0104 -120.6163 -122.8549 -1.6354 0.0145 0.0060

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