GENERAL INFO

Title: 000093468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62692
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: -1307.67885338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8991 -2.9293 -0.0004 3.0642

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3845 -85.8823 -88.1869 -3.9650 -0.0019 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1307.67881549 Eh
Zero-point correction 0.189876 Eh
Thermal correction to Energy 0.202963 Eh
Thermal correction to Enthalpy 0.203907 Eh
Thermal correction to Gibbs Free Energy 0.149583 Eh
Sum of electronic and zero-point Energies -1307.488939 Eh
Sum of electronic and thermal Energies -1307.475853 Eh
Sum of electronic and thermal Enthalpies -1307.474909 Eh
Sum of electronic and thermal Free Energies -1307.529232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2038 2.8177 0.0002 3.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8454 -83.0238 -88.1864 -3.6209 -0.0003 0.0002

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