GENERAL INFO

Title: 000248391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10Cl2O3
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: -1379.68244395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1405 0.0489 0.0016 0.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0645 -87.2142 -79.8476 3.3536 0.0030 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1379.68242940 Eh
Zero-point correction 0.155248 Eh
Thermal correction to Energy 0.168341 Eh
Thermal correction to Enthalpy 0.169285 Eh
Thermal correction to Gibbs Free Energy 0.113714 Eh
Sum of electronic and zero-point Energies -1379.527181 Eh
Sum of electronic and thermal Energies -1379.514088 Eh
Sum of electronic and thermal Enthalpies -1379.513144 Eh
Sum of electronic and thermal Free Energies -1379.568715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1416 -0.0456 -0.0016 0.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9510 -87.3752 -79.8476 -2.5388 0.0003 -0.0012

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