GENERAL INFO

Title: 000194780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 10
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: -1260.46425509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7086 -5.3538 -0.1586 5.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4652 -119.9410 -144.6206 0.5184 7.5869 0.8770

JOB |

Energies

Energy Value Units
SCF Done: -1260.46422294 Eh
Zero-point correction 0.380488 Eh
Thermal correction to Energy 0.405394 Eh
Thermal correction to Enthalpy 0.406338 Eh
Thermal correction to Gibbs Free Energy 0.325782 Eh
Sum of electronic and zero-point Energies -1260.083735 Eh
Sum of electronic and thermal Energies -1260.058829 Eh
Sum of electronic and thermal Enthalpies -1260.057885 Eh
Sum of electronic and thermal Free Energies -1260.138441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6699 5.2254 -1.1991 5.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9961 -121.7581 -143.8679 -2.0445 -7.1869 -5.4948

Report data Creative Commons License
This HTML file Creative Commons License