GENERAL INFO

Title: 000263638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11ClO4
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: -1033.52787872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0567 0.0979 0.2890 1.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2079 -84.7925 -77.2751 -15.9196 -3.2705 -0.3866

JOB |

Energies

Energy Value Units
SCF Done: -1033.52784255 Eh
Zero-point correction 0.175952 Eh
Thermal correction to Energy 0.189168 Eh
Thermal correction to Enthalpy 0.190112 Eh
Thermal correction to Gibbs Free Energy 0.132284 Eh
Sum of electronic and zero-point Energies -1033.351890 Eh
Sum of electronic and thermal Energies -1033.338675 Eh
Sum of electronic and thermal Enthalpies -1033.337730 Eh
Sum of electronic and thermal Free Energies -1033.395558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0285 -0.1461 0.3606 1.0997

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6498 -79.8212 -76.9837 -16.5332 8.8750 0.3922

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