GENERAL INFO

Title: 000213159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12Cl2
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: -1307.69423604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4504 0.9990 -0.0305 3.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8233 -86.6555 -87.9800 -0.8587 4.3250 -8.7177

JOB |

Energies

Energy Value Units
SCF Done: -1307.69427692 Eh
Zero-point correction 0.191439 Eh
Thermal correction to Energy 0.204199 Eh
Thermal correction to Enthalpy 0.205143 Eh
Thermal correction to Gibbs Free Energy 0.151259 Eh
Sum of electronic and zero-point Energies -1307.502838 Eh
Sum of electronic and thermal Energies -1307.490078 Eh
Sum of electronic and thermal Enthalpies -1307.489134 Eh
Sum of electronic and thermal Free Energies -1307.543018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4323 -1.0575 -0.0118 3.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3449 -88.4100 -85.4011 1.2831 -4.4191 8.5614

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