GENERAL INFO

Title: 000156693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 O 5
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: -1183.54755583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5406 0.2661 2.4129 4.2929

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1335 -86.2349 -92.9560 10.8638 4.6928 1.5983

JOB |

Energies

Energy Value Units
SCF Done: -1183.54754709 Eh
Zero-point correction 0.168526 Eh
Thermal correction to Energy 0.184145 Eh
Thermal correction to Enthalpy 0.185090 Eh
Thermal correction to Gibbs Free Energy 0.123807 Eh
Sum of electronic and zero-point Energies -1183.379021 Eh
Sum of electronic and thermal Energies -1183.363402 Eh
Sum of electronic and thermal Enthalpies -1183.362458 Eh
Sum of electronic and thermal Free Energies -1183.423740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2749 1.5627 2.2941 4.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9371 -79.4085 -93.8673 7.3707 3.7095 2.3361

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