GENERAL INFO

Title: 000131588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 9
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: -1336.39816830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2039 -2.4551 -2.1142 3.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6479 -151.8027 -156.7156 -7.8406 2.7667 -3.2572

JOB |

Energies

Energy Value Units
SCF Done: -1336.39817621 Eh
Zero-point correction 0.378168 Eh
Thermal correction to Energy 0.402520 Eh
Thermal correction to Enthalpy 0.403464 Eh
Thermal correction to Gibbs Free Energy 0.326106 Eh
Sum of electronic and zero-point Energies -1336.020008 Eh
Sum of electronic and thermal Energies -1335.995656 Eh
Sum of electronic and thermal Enthalpies -1335.994712 Eh
Sum of electronic and thermal Free Energies -1336.072070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7896 3.0676 1.6565 3.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9433 -150.3916 -155.3527 7.7085 -3.7128 -4.7665

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