GENERAL INFO

Title: 000236453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12Cl2O2
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: -1305.72652402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0992 -2.8841 0.1749 2.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4008 -78.8204 -77.7683 0.5253 9.5739 -0.2587

JOB |

Energies

Energy Value Units
SCF Done: -1305.72644004 Eh
Zero-point correction 0.176144 Eh
Thermal correction to Energy 0.188608 Eh
Thermal correction to Enthalpy 0.189552 Eh
Thermal correction to Gibbs Free Energy 0.134993 Eh
Sum of electronic and zero-point Energies -1305.550296 Eh
Sum of electronic and thermal Energies -1305.537832 Eh
Sum of electronic and thermal Enthalpies -1305.536888 Eh
Sum of electronic and thermal Free Energies -1305.591447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4470 2.8328 0.3625 2.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9788 -76.8427 -71.2262 0.4469 -11.9840 0.3686

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