GENERAL INFO

Title: 000185774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1487.79862699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1774 -0.6660 -1.2961 1.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8669 -205.9138 -163.7439 4.7944 6.5414 11.8635

JOB |

Energies

Energy Value Units
SCF Done: -1487.79859257 Eh
Zero-point correction 0.405716 Eh
Thermal correction to Energy 0.434656 Eh
Thermal correction to Enthalpy 0.435600 Eh
Thermal correction to Gibbs Free Energy 0.343288 Eh
Sum of electronic and zero-point Energies -1487.392876 Eh
Sum of electronic and thermal Energies -1487.363937 Eh
Sum of electronic and thermal Enthalpies -1487.362993 Eh
Sum of electronic and thermal Free Energies -1487.455304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1569 -0.7155 -1.2882 1.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9921 -206.2251 -163.4761 1.7264 7.3427 11.5963

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