GENERAL INFO

Title: 000073669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 5 O 1
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: -2759.70293835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4306 -1.6839 3.3656 3.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8281 -132.9838 -123.4081 3.3931 -6.6064 -3.3993

JOB |

Energies

Energy Value Units
SCF Done: -2759.70287549 Eh
Zero-point correction 0.143005 Eh
Thermal correction to Energy 0.159348 Eh
Thermal correction to Enthalpy 0.160292 Eh
Thermal correction to Gibbs Free Energy 0.095865 Eh
Sum of electronic and zero-point Energies -2759.559871 Eh
Sum of electronic and thermal Energies -2759.543527 Eh
Sum of electronic and thermal Enthalpies -2759.542583 Eh
Sum of electronic and thermal Free Energies -2759.607011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3361 1.8086 3.3115 3.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2959 -133.4857 -120.7746 3.0125 5.6285 3.8966

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