GENERAL INFO

Title: 000151063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 1 O 6
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: -1376.43326937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9393 -2.6300 0.1354 2.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8916 -120.6331 -114.9783 1.6702 9.7895 4.1148

JOB |

Energies

Energy Value Units
SCF Done: -1376.43324013 Eh
Zero-point correction 0.259132 Eh
Thermal correction to Energy 0.277879 Eh
Thermal correction to Enthalpy 0.278823 Eh
Thermal correction to Gibbs Free Energy 0.211298 Eh
Sum of electronic and zero-point Energies -1376.174108 Eh
Sum of electronic and thermal Energies -1376.155361 Eh
Sum of electronic and thermal Enthalpies -1376.154417 Eh
Sum of electronic and thermal Free Energies -1376.221942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0637 -2.4433 -0.8464 2.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1524 -118.3091 -117.3893 -4.9941 9.0153 -4.6229

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