GENERAL INFO

Title: 000039433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 2
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: -1231.55762660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8620 0.5484 -0.3633 1.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3417 -81.0126 -73.3271 1.1047 2.3352 -2.6706

JOB |

Energies

Energy Value Units
SCF Done: -1231.55768808 Eh
Zero-point correction 0.181047 Eh
Thermal correction to Energy 0.191574 Eh
Thermal correction to Enthalpy 0.192518 Eh
Thermal correction to Gibbs Free Energy 0.144173 Eh
Sum of electronic and zero-point Energies -1231.376641 Eh
Sum of electronic and thermal Energies -1231.366114 Eh
Sum of electronic and thermal Enthalpies -1231.365170 Eh
Sum of electronic and thermal Free Energies -1231.413515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8351 -0.5162 0.4594 1.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3428 -81.3334 -72.2960 -2.4715 -1.5900 -0.0790

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