GENERAL INFO

Title: 000227072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8Cl4O2
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: -2337.43159100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0641 1.8250 2.3161 2.9494

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8567 -118.3507 -114.9074 -8.3153 -3.1779 0.6031

JOB |

Energies

Energy Value Units
SCF Done: -2337.43155810 Eh
Zero-point correction 0.153210 Eh
Thermal correction to Energy 0.168347 Eh
Thermal correction to Enthalpy 0.169291 Eh
Thermal correction to Gibbs Free Energy 0.108488 Eh
Sum of electronic and zero-point Energies -2337.278348 Eh
Sum of electronic and thermal Energies -2337.263211 Eh
Sum of electronic and thermal Enthalpies -2337.262267 Eh
Sum of electronic and thermal Free Energies -2337.323070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2365 -1.5838 -2.4766 2.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6098 -114.5917 -115.0111 6.5243 5.2760 1.2933

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