GENERAL INFO

Title: 000018704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13346
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: -1492.65994958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0721 -0.8275 1.6176 3.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0608 -89.4188 -99.0958 9.2391 7.1916 -1.7487

JOB |

Energies

Energy Value Units
SCF Done: -1492.65992855 Eh
Zero-point correction 0.151963 Eh
Thermal correction to Energy 0.165908 Eh
Thermal correction to Enthalpy 0.166852 Eh
Thermal correction to Gibbs Free Energy 0.108948 Eh
Sum of electronic and zero-point Energies -1492.507966 Eh
Sum of electronic and thermal Energies -1492.494021 Eh
Sum of electronic and thermal Enthalpies -1492.493077 Eh
Sum of electronic and thermal Free Energies -1492.550981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2623 0.0280 -1.4485 3.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7471 -86.5168 -99.5009 -8.3248 6.4109 3.0441

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