GENERAL INFO

Title: 000107971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 9
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: -1487.38342884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2934 2.6100 -0.1589 3.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0799 -180.7283 -172.5525 13.6847 6.6669 -0.6790

JOB |

Energies

Energy Value Units
SCF Done: -1487.38350989 Eh
Zero-point correction 0.376809 Eh
Thermal correction to Energy 0.404229 Eh
Thermal correction to Enthalpy 0.405173 Eh
Thermal correction to Gibbs Free Energy 0.317750 Eh
Sum of electronic and zero-point Energies -1487.006701 Eh
Sum of electronic and thermal Energies -1486.979281 Eh
Sum of electronic and thermal Enthalpies -1486.978337 Eh
Sum of electronic and thermal Free Energies -1487.065760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3068 2.0006 -1.6650 3.4779

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9942 -178.8374 -175.0339 14.2974 -2.0931 3.9885

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