GENERAL INFO

Title: 000088735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1297.55273779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6935 -0.8849 -0.7953 2.9446

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2567 -140.7065 -151.6394 -24.3986 15.6952 0.7376

JOB |

Energies

Energy Value Units
SCF Done: -1297.55276777 Eh
Zero-point correction 0.378665 Eh
Thermal correction to Energy 0.404232 Eh
Thermal correction to Enthalpy 0.405177 Eh
Thermal correction to Gibbs Free Energy 0.322277 Eh
Sum of electronic and zero-point Energies -1297.174103 Eh
Sum of electronic and thermal Energies -1297.148535 Eh
Sum of electronic and thermal Enthalpies -1297.147591 Eh
Sum of electronic and thermal Free Energies -1297.230490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4563 -0.0295 1.6246 2.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2815 -144.1386 -146.7739 29.8156 -1.5251 -0.5621

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