GENERAL INFO

Title: 000225822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClO3
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: -998.810134299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0678 -0.2172 -0.5934 4.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3101 -76.8036 -84.9323 0.9049 -3.2294 -0.6754

JOB |

Energies

Energy Value Units
SCF Done: -998.810122906 Eh
Zero-point correction 0.221991 Eh
Thermal correction to Energy 0.237241 Eh
Thermal correction to Enthalpy 0.238185 Eh
Thermal correction to Gibbs Free Energy 0.175890 Eh
Sum of electronic and zero-point Energies -998.588132 Eh
Sum of electronic and thermal Energies -998.572882 Eh
Sum of electronic and thermal Enthalpies -998.571937 Eh
Sum of electronic and thermal Free Energies -998.634233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0664 0.3586 0.5309 4.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6098 -78.6906 -82.8613 -2.2095 -2.7712 -3.5560

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