GENERAL INFO

Title: 000134540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74375
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: -1567.77381441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1061 4.2036 -1.1865 4.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8810 -99.0388 -100.4655 10.2530 7.3912 -3.2881

JOB |

Energies

Energy Value Units
SCF Done: -1567.77382938 Eh
Zero-point correction 0.155054 Eh
Thermal correction to Energy 0.170583 Eh
Thermal correction to Enthalpy 0.171527 Eh
Thermal correction to Gibbs Free Energy 0.109630 Eh
Sum of electronic and zero-point Energies -1567.618775 Eh
Sum of electronic and thermal Energies -1567.603247 Eh
Sum of electronic and thermal Enthalpies -1567.602302 Eh
Sum of electronic and thermal Free Energies -1567.664200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2070 -4.1494 1.3524 4.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4981 -97.8813 -100.6582 -11.1599 -6.2616 -4.4592

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