GENERAL INFO

Title: 000047720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1307.68377729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0313 -0.2636 -0.0538 2.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0817 -90.6168 -88.1176 1.9544 -0.1249 -0.0110

JOB |

Energies

Energy Value Units
SCF Done: -1307.68380140 Eh
Zero-point correction 0.189425 Eh
Thermal correction to Energy 0.201882 Eh
Thermal correction to Enthalpy 0.202826 Eh
Thermal correction to Gibbs Free Energy 0.149932 Eh
Sum of electronic and zero-point Energies -1307.494377 Eh
Sum of electronic and thermal Energies -1307.481919 Eh
Sum of electronic and thermal Enthalpies -1307.480975 Eh
Sum of electronic and thermal Free Energies -1307.533869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0064 -0.4111 0.0545 2.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3845 -90.2245 -88.1184 -2.9941 -0.1052 0.0158

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