GENERAL INFO

Title: 000080217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 2 O 3
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: -1378.48205843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8045 -1.7154 -2.1973 4.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5293 -86.1536 -77.7103 -3.4020 4.8888 6.9968

JOB |

Energies

Energy Value Units
SCF Done: -1378.48200494 Eh
Zero-point correction 0.131833 Eh
Thermal correction to Energy 0.144491 Eh
Thermal correction to Enthalpy 0.145435 Eh
Thermal correction to Gibbs Free Energy 0.091041 Eh
Sum of electronic and zero-point Energies -1378.350172 Eh
Sum of electronic and thermal Energies -1378.337514 Eh
Sum of electronic and thermal Enthalpies -1378.336569 Eh
Sum of electronic and thermal Free Energies -1378.390964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1096 1.1118 -2.0291 4.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9447 -84.5999 -79.2205 -0.4870 -2.5678 -9.1216

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