GENERAL INFO

Title: 000196322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 O 15
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: -1751.57432541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6970 1.6643 -2.8934 4.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0280 -164.0653 -194.7092 23.6092 -2.5915 7.6570

JOB |

Energies

Energy Value Units
SCF Done: -1751.57445787 Eh
Zero-point correction 0.439065 Eh
Thermal correction to Energy 0.471834 Eh
Thermal correction to Enthalpy 0.472778 Eh
Thermal correction to Gibbs Free Energy 0.373925 Eh
Sum of electronic and zero-point Energies -1751.135393 Eh
Sum of electronic and thermal Energies -1751.102624 Eh
Sum of electronic and thermal Enthalpies -1751.101680 Eh
Sum of electronic and thermal Free Energies -1751.200533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7671 -1.4112 -2.9614 4.2917

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2101 -165.1462 -195.1495 23.2391 7.0214 -2.2352

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