GENERAL INFO

Title: 000101546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82605
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: -1378.48357683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2046 1.7911 -4.0321 4.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9893 -84.9400 -78.6253 8.5693 4.8870 0.5213

JOB |

Energies

Energy Value Units
SCF Done: -1378.48360020 Eh
Zero-point correction 0.133374 Eh
Thermal correction to Energy 0.146489 Eh
Thermal correction to Enthalpy 0.147434 Eh
Thermal correction to Gibbs Free Energy 0.089836 Eh
Sum of electronic and zero-point Energies -1378.350226 Eh
Sum of electronic and thermal Energies -1378.337111 Eh
Sum of electronic and thermal Enthalpies -1378.336167 Eh
Sum of electronic and thermal Free Energies -1378.393764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1943 -1.4362 -4.1777 4.9326

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9725 -83.8777 -79.0739 10.1662 -2.3709 -1.1586

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