GENERAL INFO

Title: 000283698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl4
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: -2338.22750814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2533 -0.7659 1.4103 1.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9555 -121.5396 -127.7242 1.5826 -0.0519 5.2935

JOB |

Energies

Energy Value Units
SCF Done: -2338.22751693 Eh
Zero-point correction 0.146431 Eh
Thermal correction to Energy 0.160926 Eh
Thermal correction to Enthalpy 0.161870 Eh
Thermal correction to Gibbs Free Energy 0.103149 Eh
Sum of electronic and zero-point Energies -2338.081086 Eh
Sum of electronic and thermal Energies -2338.066591 Eh
Sum of electronic and thermal Enthalpies -2338.065647 Eh
Sum of electronic and thermal Free Energies -2338.124368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2711 0.8082 -1.3832 1.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0517 -121.7519 -127.1811 -1.3561 0.1878 5.3635

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