GENERAL INFO

Title: 000051226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1186.07418052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8227 2.0560 -0.7113 2.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5286 -132.9909 -136.0520 -23.8958 -6.3365 -1.9069

JOB |

Energies

Energy Value Units
SCF Done: -1186.07413088 Eh
Zero-point correction 0.363564 Eh
Thermal correction to Energy 0.388347 Eh
Thermal correction to Enthalpy 0.389292 Eh
Thermal correction to Gibbs Free Energy 0.306743 Eh
Sum of electronic and zero-point Energies -1185.710567 Eh
Sum of electronic and thermal Energies -1185.685784 Eh
Sum of electronic and thermal Enthalpies -1185.684839 Eh
Sum of electronic and thermal Free Energies -1185.767388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5186 2.2038 0.5346 2.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9782 -140.1535 -136.7659 25.7181 -8.0940 3.3088

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