GENERAL INFO

Title: 000181270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1033.53599736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2418 -1.0978 0.1556 1.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3467 -132.0892 -122.9106 -15.4836 -10.1980 5.0173

JOB |

Energies

Energy Value Units
SCF Done: -1033.53594291 Eh
Zero-point correction 0.326871 Eh
Thermal correction to Energy 0.348719 Eh
Thermal correction to Enthalpy 0.349664 Eh
Thermal correction to Gibbs Free Energy 0.271891 Eh
Sum of electronic and zero-point Energies -1033.209072 Eh
Sum of electronic and thermal Energies -1033.187223 Eh
Sum of electronic and thermal Enthalpies -1033.186279 Eh
Sum of electronic and thermal Free Energies -1033.264052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2717 1.0942 -0.1322 1.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0915 -133.4845 -120.9845 -13.4297 13.8547 -2.3844

Report data Creative Commons License
This HTML file Creative Commons License