GENERAL INFO

Title: 000050103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Cl 8
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: -4137.63554354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4394 0.0040 -1.0057 1.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5553 -171.0234 -171.1724 -0.0004 0.2472 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -4137.63554386 Eh
Zero-point correction 0.100640 Eh
Thermal correction to Energy 0.120360 Eh
Thermal correction to Enthalpy 0.121305 Eh
Thermal correction to Gibbs Free Energy 0.048704 Eh
Sum of electronic and zero-point Energies -4137.534904 Eh
Sum of electronic and thermal Energies -4137.515183 Eh
Sum of electronic and thermal Enthalpies -4137.514239 Eh
Sum of electronic and thermal Free Energies -4137.586840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4307 0.0025 1.0095 1.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4227 -171.0235 -171.0042 0.0008 0.4828 -0.0005

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