GENERAL INFO

Title: 000156396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 7
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: -1187.22244274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4595 0.9257 -0.3129 1.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5742 -159.9171 -145.7284 6.2980 -13.0281 0.4604

JOB |

Energies

Energy Value Units
SCF Done: -1187.22237398 Eh
Zero-point correction 0.389748 Eh
Thermal correction to Energy 0.412662 Eh
Thermal correction to Enthalpy 0.413606 Eh
Thermal correction to Gibbs Free Energy 0.340400 Eh
Sum of electronic and zero-point Energies -1186.832626 Eh
Sum of electronic and thermal Energies -1186.809712 Eh
Sum of electronic and thermal Enthalpies -1186.808768 Eh
Sum of electronic and thermal Free Energies -1186.881974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4397 0.8556 0.4905 1.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7411 -159.0481 -146.4999 -4.8843 -14.0603 -2.8852

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