GENERAL INFO

Title: 000163043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1641.31170760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4786 1.1604 -4.0528 5.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4483 -182.2576 -198.8315 4.7318 -1.7359 6.2077

JOB |

Energies

Energy Value Units
SCF Done: -1641.31166325 Eh
Zero-point correction 0.445217 Eh
Thermal correction to Energy 0.480384 Eh
Thermal correction to Enthalpy 0.481329 Eh
Thermal correction to Gibbs Free Energy 0.370048 Eh
Sum of electronic and zero-point Energies -1640.866446 Eh
Sum of electronic and thermal Energies -1640.831279 Eh
Sum of electronic and thermal Enthalpies -1640.830335 Eh
Sum of electronic and thermal Free Energies -1640.941615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2213 -1.5490 4.1363 5.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6879 -181.9635 -199.5204 2.8501 0.2058 5.5117

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