GENERAL INFO

Title: 000026262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1229.34118989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5145 -1.4767 -0.4450 2.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2395 -68.5932 -68.7163 -5.2099 3.5766 1.3727

JOB |

Energies

Energy Value Units
SCF Done: -1229.34123274 Eh
Zero-point correction 0.148288 Eh
Thermal correction to Energy 0.159228 Eh
Thermal correction to Enthalpy 0.160172 Eh
Thermal correction to Gibbs Free Energy 0.109676 Eh
Sum of electronic and zero-point Energies -1229.192945 Eh
Sum of electronic and thermal Energies -1229.182005 Eh
Sum of electronic and thermal Enthalpies -1229.181060 Eh
Sum of electronic and thermal Free Energies -1229.231557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5155 -1.5270 0.2079 2.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2267 -67.4639 -68.5135 3.5376 4.7067 -0.5051

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