GENERAL INFO

Title: 000012758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -2031.32206919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.0863 -0.0003 2.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3926 -75.5301 -78.7765 0.0003 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -2031.32206920 Eh
Zero-point correction 0.053993 Eh
Thermal correction to Energy 0.063169 Eh
Thermal correction to Enthalpy 0.064113 Eh
Thermal correction to Gibbs Free Energy 0.017790 Eh
Sum of electronic and zero-point Energies -2031.268076 Eh
Sum of electronic and thermal Energies -2031.258901 Eh
Sum of electronic and thermal Enthalpies -2031.257956 Eh
Sum of electronic and thermal Free Energies -2031.304279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 2.0863 0.0003 2.0863

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3926 -74.8933 -78.7765 0.0000 0.0001 -0.0002

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