GENERAL INFO

Title: 000026261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17070
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: -1229.34612402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7761 1.1954 -0.3114 2.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5255 -67.3471 -69.0703 1.9150 -6.3861 -0.5855

JOB |

Energies

Energy Value Units
SCF Done: -1229.34612324 Eh
Zero-point correction 0.147719 Eh
Thermal correction to Energy 0.158625 Eh
Thermal correction to Enthalpy 0.159569 Eh
Thermal correction to Gibbs Free Energy 0.110096 Eh
Sum of electronic and zero-point Energies -1229.198404 Eh
Sum of electronic and thermal Energies -1229.187499 Eh
Sum of electronic and thermal Enthalpies -1229.186554 Eh
Sum of electronic and thermal Free Energies -1229.236027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6959 -1.3032 0.3261 2.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3995 -67.6791 -67.3070 -0.3241 6.1190 -0.5048

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