GENERAL INFO

Title: 000125927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1336.56831758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1827 -2.7148 -1.6830 3.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7563 -117.2266 -145.9919 4.2617 -8.3079 5.2627

JOB |

Energies

Energy Value Units
SCF Done: -1336.56836208 Eh
Zero-point correction 0.387797 Eh
Thermal correction to Energy 0.416514 Eh
Thermal correction to Enthalpy 0.417459 Eh
Thermal correction to Gibbs Free Energy 0.324705 Eh
Sum of electronic and zero-point Energies -1336.180565 Eh
Sum of electronic and thermal Energies -1336.151848 Eh
Sum of electronic and thermal Enthalpies -1336.150903 Eh
Sum of electronic and thermal Free Energies -1336.243657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9047 0.0368 -1.3424 3.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1933 -138.4840 -145.3709 -1.5675 0.8838 9.4612

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