GENERAL INFO

Title: 000006072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 O 10
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: -1564.90671451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3757 1.2226 5.4624 6.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2739 -165.3898 -182.8454 -14.6414 4.1223 -9.6025

JOB |

Energies

Energy Value Units
SCF Done: -1564.90658380 Eh
Zero-point correction 0.421819 Eh
Thermal correction to Energy 0.452251 Eh
Thermal correction to Enthalpy 0.453195 Eh
Thermal correction to Gibbs Free Energy 0.359249 Eh
Sum of electronic and zero-point Energies -1564.484765 Eh
Sum of electronic and thermal Energies -1564.454333 Eh
Sum of electronic and thermal Enthalpies -1564.453389 Eh
Sum of electronic and thermal Free Energies -1564.547335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6412 2.3823 -5.4856 6.5378

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7853 -172.5368 -179.0298 12.4323 8.8338 12.2061

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