GENERAL INFO

Title: 000107620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -1335.45306463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0703 0.3217 0.4610 1.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6744 -136.7560 -131.4805 -8.9619 7.6282 -5.1199

JOB |

Energies

Energy Value Units
SCF Done: -1335.45304960 Eh
Zero-point correction 0.363651 Eh
Thermal correction to Energy 0.391537 Eh
Thermal correction to Enthalpy 0.392481 Eh
Thermal correction to Gibbs Free Energy 0.301693 Eh
Sum of electronic and zero-point Energies -1335.089399 Eh
Sum of electronic and thermal Energies -1335.061513 Eh
Sum of electronic and thermal Enthalpies -1335.060569 Eh
Sum of electronic and thermal Free Energies -1335.151357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8700 -0.6522 0.5286 1.2090

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6071 -131.7274 -133.5918 3.1166 -3.7139 7.7249

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