GENERAL INFO

Title: 000191628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: -1602.96465649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0852 9.0537 0.8351 9.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7395 -178.6546 -207.0992 -0.7764 -15.3645 9.1132

JOB |

Energies

Energy Value Units
SCF Done: -1602.96456516 Eh
Zero-point correction 0.428319 Eh
Thermal correction to Energy 0.458655 Eh
Thermal correction to Enthalpy 0.459599 Eh
Thermal correction to Gibbs Free Energy 0.365012 Eh
Sum of electronic and zero-point Energies -1602.536246 Eh
Sum of electronic and thermal Energies -1602.505910 Eh
Sum of electronic and thermal Enthalpies -1602.504966 Eh
Sum of electronic and thermal Free Energies -1602.599553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2012 -9.0757 -0.1760 9.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8177 -179.0347 -205.6524 3.5060 18.8550 7.2932

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