GENERAL INFO

Title: 000140014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 1 O 3
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: -992.800548113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2832 1.8238 -0.3086 4.6656

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3275 -82.9291 -75.3133 -8.1195 0.2000 0.7763

JOB |

Energies

Energy Value Units
SCF Done: -992.800544890 Eh
Zero-point correction 0.111838 Eh
Thermal correction to Energy 0.122060 Eh
Thermal correction to Enthalpy 0.123004 Eh
Thermal correction to Gibbs Free Energy 0.074532 Eh
Sum of electronic and zero-point Energies -992.688707 Eh
Sum of electronic and thermal Energies -992.678485 Eh
Sum of electronic and thermal Enthalpies -992.677541 Eh
Sum of electronic and thermal Free Energies -992.726013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9135 -2.5398 0.0232 4.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2412 -86.1431 -75.2638 5.7467 0.0673 0.0050

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