GENERAL INFO

Title: 000119258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 O 11
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: -1638.89552475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2989 -3.2946 -0.6529 3.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3456 -161.9625 -189.6205 -11.9699 7.2675 -15.0822

JOB |

Energies

Energy Value Units
SCF Done: -1638.89540788 Eh
Zero-point correction 0.406292 Eh
Thermal correction to Energy 0.436371 Eh
Thermal correction to Enthalpy 0.437315 Eh
Thermal correction to Gibbs Free Energy 0.344706 Eh
Sum of electronic and zero-point Energies -1638.489116 Eh
Sum of electronic and thermal Energies -1638.459037 Eh
Sum of electronic and thermal Enthalpies -1638.458093 Eh
Sum of electronic and thermal Free Energies -1638.550702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0816 3.3557 0.3182 3.3717

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0629 -166.2037 -186.1118 12.5877 -9.5251 -17.0302

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