GENERAL INFO

Title: 000140974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -1232.75901891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.4227 0.0000 4.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0807 -80.9102 -73.0600 0.0001 5.3447 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1232.75903917 Eh
Zero-point correction 0.198890 Eh
Thermal correction to Energy 0.211926 Eh
Thermal correction to Enthalpy 0.212870 Eh
Thermal correction to Gibbs Free Energy 0.159349 Eh
Sum of electronic and zero-point Energies -1232.560149 Eh
Sum of electronic and thermal Energies -1232.547113 Eh
Sum of electronic and thermal Enthalpies -1232.546169 Eh
Sum of electronic and thermal Free Energies -1232.599690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.4228 0.0000 4.4228

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7748 -78.7772 -72.3666 0.0000 4.8183 0.0000

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