GENERAL INFO

Title: 000222062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClO4
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: -1071.58727671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6421 5.5319 0.0092 5.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8361 -85.5729 -89.3631 -5.5291 -7.1648 5.3202

JOB |

Energies

Energy Value Units
SCF Done: -1071.58723704 Eh
Zero-point correction 0.183592 Eh
Thermal correction to Energy 0.197249 Eh
Thermal correction to Enthalpy 0.198193 Eh
Thermal correction to Gibbs Free Energy 0.140964 Eh
Sum of electronic and zero-point Energies -1071.403645 Eh
Sum of electronic and thermal Energies -1071.389988 Eh
Sum of electronic and thermal Enthalpies -1071.389044 Eh
Sum of electronic and thermal Free Energies -1071.446273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8257 -0.3163 -5.0212 5.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2336 -86.6518 -84.7167 -7.7496 6.8440 -8.3194

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