GENERAL INFO

Title: 000190949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114035
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: -1638.86212212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3078 -2.2042 0.1765 2.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4952 -196.6484 -173.5408 8.4375 3.7911 2.0406

JOB |

Energies

Energy Value Units
SCF Done: -1638.86226154 Eh
Zero-point correction 0.407104 Eh
Thermal correction to Energy 0.437306 Eh
Thermal correction to Enthalpy 0.438250 Eh
Thermal correction to Gibbs Free Energy 0.344248 Eh
Sum of electronic and zero-point Energies -1638.455157 Eh
Sum of electronic and thermal Energies -1638.424956 Eh
Sum of electronic and thermal Enthalpies -1638.424011 Eh
Sum of electronic and thermal Free Energies -1638.518014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2420 -2.2070 0.2370 2.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9722 -195.8861 -173.4824 -9.7598 5.6672 1.9357

Report data Creative Commons License
This HTML file Creative Commons License