GENERAL INFO

Title: 000184974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1601.75969452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3458 1.9031 0.0526 1.9350

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2009 -168.8740 -207.9119 20.2355 -4.3249 0.4294

JOB |

Energies

Energy Value Units
SCF Done: -1601.75972155 Eh
Zero-point correction 0.408423 Eh
Thermal correction to Energy 0.438612 Eh
Thermal correction to Enthalpy 0.439556 Eh
Thermal correction to Gibbs Free Energy 0.346563 Eh
Sum of electronic and zero-point Energies -1601.351299 Eh
Sum of electronic and thermal Energies -1601.321110 Eh
Sum of electronic and thermal Enthalpies -1601.320165 Eh
Sum of electronic and thermal Free Energies -1601.413158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7843 1.7254 -0.3844 1.9338

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1490 -179.0525 -205.5185 -18.8902 -3.4754 -6.5769

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