GENERAL INFO

Title: 000164653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100582
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: -1638.86285001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4971 0.5825 1.2685 4.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6292 -204.1366 -186.2300 -3.7857 -4.8015 0.7872

JOB |

Energies

Energy Value Units
SCF Done: -1638.86281250 Eh
Zero-point correction 0.404586 Eh
Thermal correction to Energy 0.435652 Eh
Thermal correction to Enthalpy 0.436596 Eh
Thermal correction to Gibbs Free Energy 0.339505 Eh
Sum of electronic and zero-point Energies -1638.458227 Eh
Sum of electronic and thermal Energies -1638.427161 Eh
Sum of electronic and thermal Enthalpies -1638.426216 Eh
Sum of electronic and thermal Free Energies -1638.523308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5359 -0.0124 1.2627 4.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5453 -202.8668 -186.3926 -9.5483 -7.2541 -2.3167

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