GENERAL INFO

Title: 000158096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1563.75858040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8927 -6.0746 -0.2272 6.7320

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7431 -160.9831 -183.0735 30.6356 5.5268 -0.9798

JOB |

Energies

Energy Value Units
SCF Done: -1563.75854385 Eh
Zero-point correction 0.402457 Eh
Thermal correction to Energy 0.431633 Eh
Thermal correction to Enthalpy 0.432577 Eh
Thermal correction to Gibbs Free Energy 0.341069 Eh
Sum of electronic and zero-point Energies -1563.356087 Eh
Sum of electronic and thermal Energies -1563.326911 Eh
Sum of electronic and thermal Enthalpies -1563.325967 Eh
Sum of electronic and thermal Free Energies -1563.417475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0453 6.4137 0.0815 6.7325

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.7932 -152.7880 -182.8930 -24.2791 -4.5659 -0.6748

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