GENERAL INFO

Title: 000135030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70176
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: -3831.93840835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8320 -0.2430 0.1358 0.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0351 -120.9442 -124.2871 0.5368 -0.8804 0.8327

JOB |

Energies

Energy Value Units
SCF Done: -3831.93840672 Eh
Zero-point correction 0.030349 Eh
Thermal correction to Energy 0.044591 Eh
Thermal correction to Enthalpy 0.045535 Eh
Thermal correction to Gibbs Free Energy -0.012783 Eh
Sum of electronic and zero-point Energies -3831.908057 Eh
Sum of electronic and thermal Energies -3831.893816 Eh
Sum of electronic and thermal Enthalpies -3831.892871 Eh
Sum of electronic and thermal Free Energies -3831.951190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8406 -0.2232 -0.1141 0.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8559 -120.8894 -124.4365 -0.4992 -0.8293 -0.7004

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