GENERAL INFO

Title: 000257704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3Cl2O3
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: -1259.49107137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2921 0.0002 -0.0001 3.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4465 -59.1965 -56.6637 -0.0003 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1259.49107137 Eh
Zero-point correction 0.028651 Eh
Thermal correction to Energy 0.035676 Eh
Thermal correction to Enthalpy 0.036620 Eh
Thermal correction to Gibbs Free Energy -0.004080 Eh
Sum of electronic and zero-point Energies -1259.462420 Eh
Sum of electronic and thermal Energies -1259.455396 Eh
Sum of electronic and thermal Enthalpies -1259.454452 Eh
Sum of electronic and thermal Free Energies -1259.495152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2921 0.0000 0.0001 3.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5735 -59.1965 -56.6637 0.0000 0.0003 -0.0002

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