GENERAL INFO

Title: 000098084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -958.732412740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5951 -0.9198 -0.5348 2.8047

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2252 -118.1176 -108.2562 -9.7078 0.4709 2.3891

JOB |

Energies

Energy Value Units
SCF Done: -958.732365878 Eh
Zero-point correction 0.339729 Eh
Thermal correction to Energy 0.361599 Eh
Thermal correction to Enthalpy 0.362543 Eh
Thermal correction to Gibbs Free Energy 0.283672 Eh
Sum of electronic and zero-point Energies -958.392637 Eh
Sum of electronic and thermal Energies -958.370767 Eh
Sum of electronic and thermal Enthalpies -958.369823 Eh
Sum of electronic and thermal Free Energies -958.448694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5723 -0.6221 -0.9291 2.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2425 -107.8165 -117.8713 0.7764 10.8257 1.8247

Report data Creative Commons License
This HTML file Creative Commons License