GENERAL INFO

Title: 000031373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -1915.95588805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4839 -59.5929 -61.8965 0.0001 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1915.95588805 Eh
Zero-point correction 0.014153 Eh
Thermal correction to Energy 0.020991 Eh
Thermal correction to Enthalpy 0.021935 Eh
Thermal correction to Gibbs Free Energy -0.018877 Eh
Sum of electronic and zero-point Energies -1915.941735 Eh
Sum of electronic and thermal Energies -1915.934897 Eh
Sum of electronic and thermal Enthalpies -1915.933953 Eh
Sum of electronic and thermal Free Energies -1915.974765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4839 -59.5929 -61.8965 0.0003 0.0000 0.0000

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