GENERAL INFO

Title: 000040480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25630
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: -4137.63500931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0920 0.0009 1.4317 2.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8560 -171.1797 -169.1459 -0.0052 -7.9750 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -4137.63494777 Eh
Zero-point correction 0.100726 Eh
Thermal correction to Energy 0.120423 Eh
Thermal correction to Enthalpy 0.121367 Eh
Thermal correction to Gibbs Free Energy 0.049141 Eh
Sum of electronic and zero-point Energies -4137.534221 Eh
Sum of electronic and thermal Energies -4137.514525 Eh
Sum of electronic and thermal Enthalpies -4137.513580 Eh
Sum of electronic and thermal Free Energies -4137.585806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0041 -0.0004 1.5517 2.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8832 -171.1799 -167.8172 -0.0022 9.1209 -0.0007

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