GENERAL INFO

Title: 000053476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 2 O 4
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: -1567.74399460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3014 2.3456 -3.0361 7.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9613 -97.7233 -98.6903 7.2397 3.4153 -2.9733

JOB |

Energies

Energy Value Units
SCF Done: -1567.74398471 Eh
Zero-point correction 0.154328 Eh
Thermal correction to Energy 0.170331 Eh
Thermal correction to Enthalpy 0.171275 Eh
Thermal correction to Gibbs Free Energy 0.109888 Eh
Sum of electronic and zero-point Energies -1567.589656 Eh
Sum of electronic and thermal Energies -1567.573654 Eh
Sum of electronic and thermal Enthalpies -1567.572709 Eh
Sum of electronic and thermal Free Energies -1567.634097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2275 -5.5466 2.4053 7.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4254 -102.4004 -99.9438 -4.8049 -2.1806 -5.2792

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