GENERAL INFO

Title: 000156269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1600.80532307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7018 1.5045 -2.5188 4.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1548 -146.5472 -189.0149 -14.5085 11.2629 8.9622

JOB |

Energies

Energy Value Units
SCF Done: -1600.80537632 Eh
Zero-point correction 0.401856 Eh
Thermal correction to Energy 0.430990 Eh
Thermal correction to Enthalpy 0.431934 Eh
Thermal correction to Gibbs Free Energy 0.342524 Eh
Sum of electronic and zero-point Energies -1600.403521 Eh
Sum of electronic and thermal Energies -1600.374386 Eh
Sum of electronic and thermal Enthalpies -1600.373442 Eh
Sum of electronic and thermal Free Energies -1600.462853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7730 -1.5819 2.3603 4.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7373 -147.3157 -188.1000 15.5475 -10.6893 9.2510

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