GENERAL INFO

Title: 000193692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 7
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: -877.969917357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3723 -0.6970 2.1734 5.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3572 -114.0929 -102.1657 3.0131 2.9389 0.5285

JOB |

Energies

Energy Value Units
SCF Done: -877.969951279 Eh
Zero-point correction 0.254438 Eh
Thermal correction to Energy 0.271700 Eh
Thermal correction to Enthalpy 0.272644 Eh
Thermal correction to Gibbs Free Energy 0.209080 Eh
Sum of electronic and zero-point Energies -877.715513 Eh
Sum of electronic and thermal Energies -877.698252 Eh
Sum of electronic and thermal Enthalpies -877.697307 Eh
Sum of electronic and thermal Free Energies -877.760872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9279 -2.1043 -3.7702 5.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1768 -109.3829 -101.0586 -12.7216 -5.5030 3.1343

Report data Creative Commons License
This HTML file Creative Commons License