GENERAL INFO

Title: 000196657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 O 11
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: -1335.58364003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9698 3.4110 1.2536 3.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7773 -147.3518 -145.0485 -8.0891 -10.5036 -11.9355

JOB |

Energies

Energy Value Units
SCF Done: -1335.58361280 Eh
Zero-point correction 0.384863 Eh
Thermal correction to Energy 0.410469 Eh
Thermal correction to Enthalpy 0.411413 Eh
Thermal correction to Gibbs Free Energy 0.328769 Eh
Sum of electronic and zero-point Energies -1335.198750 Eh
Sum of electronic and thermal Energies -1335.173144 Eh
Sum of electronic and thermal Enthalpies -1335.172199 Eh
Sum of electronic and thermal Free Energies -1335.254844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5964 3.3982 -0.2270 3.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.1307 -156.6163 -141.2219 10.9906 -8.9618 12.1791

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