GENERAL INFO

Title: 000181304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1529.88885393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7188 -1.8093 1.6882 2.5768

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1016 -133.5891 -141.9613 -9.8970 -1.3160 -7.3315

JOB |

Energies

Energy Value Units
SCF Done: -1529.88886975 Eh
Zero-point correction 0.304652 Eh
Thermal correction to Energy 0.326847 Eh
Thermal correction to Enthalpy 0.327792 Eh
Thermal correction to Gibbs Free Energy 0.253206 Eh
Sum of electronic and zero-point Energies -1529.584218 Eh
Sum of electronic and thermal Energies -1529.562022 Eh
Sum of electronic and thermal Enthalpies -1529.561078 Eh
Sum of electronic and thermal Free Energies -1529.635663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8336 1.1526 2.1490 2.5771

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6454 -138.7529 -136.7616 -10.4941 -2.5859 8.0458

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