GENERAL INFO

Title: 000073467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1412.69063776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1978 1.7222 3.8993 5.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8230 -151.6180 -162.2804 1.7645 12.9422 -1.1337

JOB |

Energies

Energy Value Units
SCF Done: -1412.69061701 Eh
Zero-point correction 0.401688 Eh
Thermal correction to Energy 0.429700 Eh
Thermal correction to Enthalpy 0.430644 Eh
Thermal correction to Gibbs Free Energy 0.341923 Eh
Sum of electronic and zero-point Energies -1412.288929 Eh
Sum of electronic and thermal Energies -1412.260917 Eh
Sum of electronic and thermal Enthalpies -1412.259973 Eh
Sum of electronic and thermal Free Energies -1412.348694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1889 1.4520 4.0149 5.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1658 -151.5149 -162.0545 0.9669 13.1226 -0.3324

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