GENERAL INFO

Title: 000012418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 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: -1917.19509500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0743 0.0130 1.7680 1.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8693 -62.0004 -60.3380 -0.0366 -0.7058 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1917.19509177 Eh
Zero-point correction 0.037181 Eh
Thermal correction to Energy 0.044359 Eh
Thermal correction to Enthalpy 0.045303 Eh
Thermal correction to Gibbs Free Energy 0.004009 Eh
Sum of electronic and zero-point Energies -1917.157911 Eh
Sum of electronic and thermal Energies -1917.150733 Eh
Sum of electronic and thermal Enthalpies -1917.149789 Eh
Sum of electronic and thermal Free Energies -1917.191083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2237 -0.0013 1.7555 1.7697

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9482 -62.0006 -59.9531 -0.0032 0.1497 0.0003

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