GENERAL INFO

Title: 000185644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111003
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: -1602.95481942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3085 -0.8486 3.3781 3.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5808 -200.2609 -187.1980 34.7748 14.9923 17.6690

JOB |

Energies

Energy Value Units
SCF Done: -1602.95471202 Eh
Zero-point correction 0.430500 Eh
Thermal correction to Energy 0.460216 Eh
Thermal correction to Enthalpy 0.461160 Eh
Thermal correction to Gibbs Free Energy 0.367939 Eh
Sum of electronic and zero-point Energies -1602.524212 Eh
Sum of electronic and thermal Energies -1602.494496 Eh
Sum of electronic and thermal Enthalpies -1602.493552 Eh
Sum of electronic and thermal Free Energies -1602.586773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2745 -1.7846 -2.9942 3.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2681 -210.8859 -178.5347 -27.9576 24.0350 -10.0663

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