GENERAL INFO

Title: 000092497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 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: -1146.48376290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7572 1.3197 -2.7852 7.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3505 -93.0366 -94.6971 -4.4511 3.0370 -0.2519

JOB |

Energies

Energy Value Units
SCF Done: -1146.48376812 Eh
Zero-point correction 0.169307 Eh
Thermal correction to Energy 0.184805 Eh
Thermal correction to Enthalpy 0.185749 Eh
Thermal correction to Gibbs Free Energy 0.123891 Eh
Sum of electronic and zero-point Energies -1146.314461 Eh
Sum of electronic and thermal Energies -1146.298963 Eh
Sum of electronic and thermal Enthalpies -1146.298019 Eh
Sum of electronic and thermal Free Energies -1146.359877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8886 0.7919 2.6612 7.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9452 -93.7614 -95.0188 5.9188 3.4779 0.0734

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