GENERAL INFO

Title: 000074746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -802.794766816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 1.6625 -0.1327 1.6678

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2918 -88.5687 -94.8365 0.6137 12.1310 -0.3384

JOB |

Energies

Energy Value Units
SCF Done: -802.794769036 Eh
Zero-point correction 0.246393 Eh
Thermal correction to Energy 0.264250 Eh
Thermal correction to Enthalpy 0.265194 Eh
Thermal correction to Gibbs Free Energy 0.196463 Eh
Sum of electronic and zero-point Energies -802.548376 Eh
Sum of electronic and thermal Energies -802.530519 Eh
Sum of electronic and thermal Enthalpies -802.529575 Eh
Sum of electronic and thermal Free Energies -802.598306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 1.6677 0.0082 1.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1170 -88.6703 -94.0268 0.1922 10.2153 -0.0492

Report data Creative Commons License
This HTML file Creative Commons License