GENERAL INFO

Title: 000286431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178416
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: -2338.21233825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.1234 -0.0001 3.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3383 -118.0572 -127.6172 0.0004 -0.5312 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -2338.21233836 Eh
Zero-point correction 0.145797 Eh
Thermal correction to Energy 0.160319 Eh
Thermal correction to Enthalpy 0.161263 Eh
Thermal correction to Gibbs Free Energy 0.102456 Eh
Sum of electronic and zero-point Energies -2338.066542 Eh
Sum of electronic and thermal Energies -2338.052019 Eh
Sum of electronic and thermal Enthalpies -2338.051075 Eh
Sum of electronic and thermal Free Energies -2338.109882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.1234 0.0000 3.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3328 -116.5278 -127.6226 0.0000 0.5693 0.0000

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