GENERAL INFO

Title: 000040483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25611
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: -4137.63597606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0742 0.0000 0.0159 0.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0242 -171.0953 -166.7363 0.0002 4.7244 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -4137.63597070 Eh
Zero-point correction 0.100612 Eh
Thermal correction to Energy 0.120333 Eh
Thermal correction to Enthalpy 0.121277 Eh
Thermal correction to Gibbs Free Energy 0.048490 Eh
Sum of electronic and zero-point Energies -4137.535359 Eh
Sum of electronic and thermal Energies -4137.515638 Eh
Sum of electronic and thermal Enthalpies -4137.514694 Eh
Sum of electronic and thermal Free Energies -4137.587481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0746 0.0000 0.0143 0.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2454 -171.0953 -166.5329 -0.0003 4.5611 -0.0003

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