GENERAL INFO

Title: 000247592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO4
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: -1146.48664192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5681 2.3055 2.0769 4.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3870 -78.2415 -99.0758 0.7960 1.4052 -5.2807

JOB |

Energies

Energy Value Units
SCF Done: -1146.48664301 Eh
Zero-point correction 0.170362 Eh
Thermal correction to Energy 0.185660 Eh
Thermal correction to Enthalpy 0.186604 Eh
Thermal correction to Gibbs Free Energy 0.126215 Eh
Sum of electronic and zero-point Energies -1146.316281 Eh
Sum of electronic and thermal Energies -1146.300983 Eh
Sum of electronic and thermal Enthalpies -1146.300039 Eh
Sum of electronic and thermal Free Energies -1146.360428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6966 -2.1909 -2.0379 4.0280

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4380 -77.6219 -99.3897 -0.2100 -1.9218 -4.6484

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