GENERAL INFO

Title: 000041182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1268.42929012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5377 1.2619 -0.0587 3.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4877 -73.2094 -83.9190 3.8709 -1.3664 -3.9983

JOB |

Energies

Energy Value Units
SCF Done: -1268.42930719 Eh
Zero-point correction 0.163105 Eh
Thermal correction to Energy 0.174512 Eh
Thermal correction to Enthalpy 0.175456 Eh
Thermal correction to Gibbs Free Energy 0.122363 Eh
Sum of electronic and zero-point Energies -1268.266202 Eh
Sum of electronic and thermal Energies -1268.254795 Eh
Sum of electronic and thermal Enthalpies -1268.253851 Eh
Sum of electronic and thermal Free Energies -1268.306944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5709 -0.3906 1.0991 3.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5413 -85.0943 -71.6664 0.2261 3.0039 -1.2365

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