GENERAL INFO

Title: 000099842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1492.67077860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6558 -2.2849 -2.8420 4.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2590 -94.7039 -90.6041 -2.7991 -3.1432 3.6517

JOB |

Energies

Energy Value Units
SCF Done: -1492.67078823 Eh
Zero-point correction 0.151567 Eh
Thermal correction to Energy 0.165417 Eh
Thermal correction to Enthalpy 0.166361 Eh
Thermal correction to Gibbs Free Energy 0.109926 Eh
Sum of electronic and zero-point Energies -1492.519221 Eh
Sum of electronic and thermal Energies -1492.505371 Eh
Sum of electronic and thermal Enthalpies -1492.504427 Eh
Sum of electronic and thermal Free Energies -1492.560862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2107 -3.1629 0.2089 4.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7672 -90.0504 -96.7471 -7.5416 -0.0778 1.0613

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