GENERAL INFO

Title: 000118531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108575
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: -1917.19619646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -2.1112 2.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5681 -62.7043 -60.5413 0.8232 0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1917.19620999 Eh
Zero-point correction 0.037722 Eh
Thermal correction to Energy 0.044824 Eh
Thermal correction to Enthalpy 0.045768 Eh
Thermal correction to Gibbs Free Energy 0.004197 Eh
Sum of electronic and zero-point Energies -1917.158488 Eh
Sum of electronic and thermal Energies -1917.151386 Eh
Sum of electronic and thermal Enthalpies -1917.150442 Eh
Sum of electronic and thermal Free Energies -1917.192013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 -2.1111 2.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6960 -62.5761 -60.2084 0.4091 -0.0002 0.0003

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