GENERAL INFO

Title: 000159014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1529.21866616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5475 -1.4065 -2.3617 2.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9253 -189.5883 -174.5282 -5.8695 -16.7614 11.0058

JOB |

Energies

Energy Value Units
SCF Done: -1529.21864961 Eh
Zero-point correction 0.463591 Eh
Thermal correction to Energy 0.494216 Eh
Thermal correction to Enthalpy 0.495160 Eh
Thermal correction to Gibbs Free Energy 0.398666 Eh
Sum of electronic and zero-point Energies -1528.755058 Eh
Sum of electronic and thermal Energies -1528.724433 Eh
Sum of electronic and thermal Enthalpies -1528.723489 Eh
Sum of electronic and thermal Free Energies -1528.819983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5462 -1.3641 -2.3867 2.8028

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7398 -189.9566 -174.1881 -4.8808 -16.5499 10.6479

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