GENERAL INFO

Title: 000121942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92189
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: -1335.58287088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8428 -2.9799 0.2958 4.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6350 -165.2914 -145.5922 -2.8956 9.5570 0.8742

JOB |

Energies

Energy Value Units
SCF Done: -1335.58281117 Eh
Zero-point correction 0.383433 Eh
Thermal correction to Energy 0.409663 Eh
Thermal correction to Enthalpy 0.410607 Eh
Thermal correction to Gibbs Free Energy 0.326917 Eh
Sum of electronic and zero-point Energies -1335.199378 Eh
Sum of electronic and thermal Energies -1335.173148 Eh
Sum of electronic and thermal Enthalpies -1335.172204 Eh
Sum of electronic and thermal Free Energies -1335.255894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9680 2.8142 0.2650 4.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3844 -165.1002 -145.2678 -3.9626 -9.9040 -0.8098

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