GENERAL INFO

Title: 000179644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 O 1
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: -1230.59450796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.7566 0.0027 0.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7516 -72.5900 -74.2261 0.0432 10.6039 -0.0050

JOB |

Energies

Energy Value Units
SCF Done: -1230.59456502 Eh
Zero-point correction 0.171691 Eh
Thermal correction to Energy 0.183306 Eh
Thermal correction to Enthalpy 0.184250 Eh
Thermal correction to Gibbs Free Energy 0.132600 Eh
Sum of electronic and zero-point Energies -1230.422874 Eh
Sum of electronic and thermal Energies -1230.411259 Eh
Sum of electronic and thermal Enthalpies -1230.410315 Eh
Sum of electronic and thermal Free Energies -1230.461965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0001 0.7573 0.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6481 -69.3293 -71.6554 12.6249 0.0003 0.0002

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