GENERAL INFO

Title: 000100073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1603.91819734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9132 6.2444 -0.4074 6.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1562 -211.4724 -191.2968 9.6947 -10.5162 13.5984

JOB |

Energies

Energy Value Units
SCF Done: -1603.91819807 Eh
Zero-point correction 0.437588 Eh
Thermal correction to Energy 0.469040 Eh
Thermal correction to Enthalpy 0.469984 Eh
Thermal correction to Gibbs Free Energy 0.374687 Eh
Sum of electronic and zero-point Energies -1603.480610 Eh
Sum of electronic and thermal Energies -1603.449158 Eh
Sum of electronic and thermal Enthalpies -1603.448214 Eh
Sum of electronic and thermal Free Energies -1603.543511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2005 -6.1046 1.1363 6.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4865 -208.6267 -194.9370 -6.1066 10.6307 16.2669

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