GENERAL INFO

Title: 000159267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1489.81462399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3194 3.8263 -0.1874 9.1591

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7194 -179.7033 -174.7453 2.3956 6.1107 -0.6462

JOB |

Energies

Energy Value Units
SCF Done: -1489.81457608 Eh
Zero-point correction 0.418955 Eh
Thermal correction to Energy 0.448863 Eh
Thermal correction to Enthalpy 0.449807 Eh
Thermal correction to Gibbs Free Energy 0.357234 Eh
Sum of electronic and zero-point Energies -1489.395621 Eh
Sum of electronic and thermal Energies -1489.365713 Eh
Sum of electronic and thermal Enthalpies -1489.364769 Eh
Sum of electronic and thermal Free Energies -1489.457342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3470 -3.7506 -0.3522 9.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8943 -179.4037 -175.6093 -1.7471 -5.4832 -1.7979

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