GENERAL INFO

Title: 000073403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1489.74466953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4519 -3.2727 -0.2876 3.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0462 -153.6612 -178.6808 -19.4764 -12.8434 2.5089

JOB |

Energies

Energy Value Units
SCF Done: -1489.74467518 Eh
Zero-point correction 0.418702 Eh
Thermal correction to Energy 0.448807 Eh
Thermal correction to Enthalpy 0.449751 Eh
Thermal correction to Gibbs Free Energy 0.356228 Eh
Sum of electronic and zero-point Energies -1489.325974 Eh
Sum of electronic and thermal Energies -1489.295868 Eh
Sum of electronic and thermal Enthalpies -1489.294924 Eh
Sum of electronic and thermal Free Energies -1489.388447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5831 -3.2542 -0.2587 3.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.0783 -152.3591 -179.1846 -17.8690 -12.6999 2.3158

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