GENERAL INFO

Title: 000283922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10Cl8O2
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: -4210.55694801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -4.3219 -0.0011 4.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0089 -177.9138 -166.2641 0.0008 -1.1645 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -4210.55697700 Eh
Zero-point correction 0.073319 Eh
Thermal correction to Energy 0.093105 Eh
Thermal correction to Enthalpy 0.094050 Eh
Thermal correction to Gibbs Free Energy 0.023126 Eh
Sum of electronic and zero-point Energies -4210.483658 Eh
Sum of electronic and thermal Energies -4210.463872 Eh
Sum of electronic and thermal Enthalpies -4210.462927 Eh
Sum of electronic and thermal Free Energies -4210.533851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 4.3215 0.0004 4.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8746 -179.9408 -166.3979 0.0002 1.1410 -0.0016

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