GENERAL INFO

Title: 000165559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 12
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: -1712.79662673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8830 -0.6626 3.0973 8.4956

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.1647 -142.6518 -199.1021 3.3044 -16.3166 1.3874

JOB |

Energies

Energy Value Units
SCF Done: -1712.79662485 Eh
Zero-point correction 0.387059 Eh
Thermal correction to Energy 0.417991 Eh
Thermal correction to Enthalpy 0.418935 Eh
Thermal correction to Gibbs Free Energy 0.326057 Eh
Sum of electronic and zero-point Energies -1712.409566 Eh
Sum of electronic and thermal Energies -1712.378634 Eh
Sum of electronic and thermal Enthalpies -1712.377689 Eh
Sum of electronic and thermal Free Energies -1712.470568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2645 1.9244 0.4067 8.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8211 -151.8013 -194.1768 -29.6536 9.2539 -6.7236

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