GENERAL INFO

Title: 000036490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -1995.71409036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 2.4976 2.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4220 -76.8140 -73.8798 0.8870 0.0003 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1995.71409019 Eh
Zero-point correction 0.094331 Eh
Thermal correction to Energy 0.104135 Eh
Thermal correction to Enthalpy 0.105080 Eh
Thermal correction to Gibbs Free Energy 0.056135 Eh
Sum of electronic and zero-point Energies -1995.619760 Eh
Sum of electronic and thermal Energies -1995.609955 Eh
Sum of electronic and thermal Enthalpies -1995.609011 Eh
Sum of electronic and thermal Free Energies -1995.657955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 -2.4976 2.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4263 -76.8097 -73.5543 -0.8532 0.0003 0.0003

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