GENERAL INFO

Title: 000180531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1604.15893641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7888 2.1934 1.7829 2.9346

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5986 -172.1236 -196.1179 -3.3966 3.0435 10.2855

JOB |

Energies

Energy Value Units
SCF Done: -1604.15887176 Eh
Zero-point correction 0.455174 Eh
Thermal correction to Energy 0.485008 Eh
Thermal correction to Enthalpy 0.485952 Eh
Thermal correction to Gibbs Free Energy 0.393470 Eh
Sum of electronic and zero-point Energies -1603.703698 Eh
Sum of electronic and thermal Energies -1603.673864 Eh
Sum of electronic and thermal Enthalpies -1603.672920 Eh
Sum of electronic and thermal Free Energies -1603.765401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5502 -2.4488 -1.5208 2.9347

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7001 -170.5210 -198.0179 1.5392 0.0121 8.4233

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