GENERAL INFO

Title: 000093466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65133
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: -1307.68404635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1536 0.0810 -0.0001 0.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7014 -88.9454 -88.0849 8.2937 0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1307.68400528 Eh
Zero-point correction 0.189582 Eh
Thermal correction to Energy 0.201889 Eh
Thermal correction to Enthalpy 0.202833 Eh
Thermal correction to Gibbs Free Energy 0.151039 Eh
Sum of electronic and zero-point Energies -1307.494423 Eh
Sum of electronic and thermal Energies -1307.482116 Eh
Sum of electronic and thermal Enthalpies -1307.481172 Eh
Sum of electronic and thermal Free Energies -1307.532966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1207 -0.1254 0.0001 0.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5388 -83.0927 -88.0839 -9.4245 0.0001 0.0002

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