GENERAL INFO

Title: 000158845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 O 11
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: -1679.29909149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9954 2.0111 1.0735 5.4909

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9123 -172.9838 -181.8440 4.0292 -5.9427 -23.4561

JOB |

Energies

Energy Value Units
SCF Done: -1679.29891288 Eh
Zero-point correction 0.455774 Eh
Thermal correction to Energy 0.488927 Eh
Thermal correction to Enthalpy 0.489871 Eh
Thermal correction to Gibbs Free Energy 0.390171 Eh
Sum of electronic and zero-point Energies -1678.843139 Eh
Sum of electronic and thermal Energies -1678.809986 Eh
Sum of electronic and thermal Enthalpies -1678.809042 Eh
Sum of electronic and thermal Free Energies -1678.908742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7357 0.2301 2.7683 5.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3701 -183.9500 -182.5022 6.2940 -10.0920 -18.0448

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