GENERAL INFO

Title: 000193557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -1374.82247188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1653 2.7479 -1.6819 3.8818

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2647 -146.7239 -155.0325 -16.0797 -14.8248 -5.5675

JOB |

Energies

Energy Value Units
SCF Done: -1374.82248005 Eh
Zero-point correction 0.411696 Eh
Thermal correction to Energy 0.439246 Eh
Thermal correction to Enthalpy 0.440190 Eh
Thermal correction to Gibbs Free Energy 0.354166 Eh
Sum of electronic and zero-point Energies -1374.410784 Eh
Sum of electronic and thermal Energies -1374.383234 Eh
Sum of electronic and thermal Enthalpies -1374.382290 Eh
Sum of electronic and thermal Free Energies -1374.468314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7324 2.9801 1.7859 3.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1875 -150.2901 -153.4601 16.6942 -14.3140 6.1615

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