GENERAL INFO

Title: 000164791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104152
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: -1603.92056947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5873 -2.2383 4.3928 5.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0532 -193.3731 -189.2322 -0.7778 -8.2361 12.0399

JOB |

Energies

Energy Value Units
SCF Done: -1603.92045554 Eh
Zero-point correction 0.436861 Eh
Thermal correction to Energy 0.468801 Eh
Thermal correction to Enthalpy 0.469745 Eh
Thermal correction to Gibbs Free Energy 0.369787 Eh
Sum of electronic and zero-point Energies -1603.483594 Eh
Sum of electronic and thermal Energies -1603.451654 Eh
Sum of electronic and thermal Enthalpies -1603.450710 Eh
Sum of electronic and thermal Free Energies -1603.550669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3986 2.7290 4.1739 5.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4176 -194.7861 -187.4843 -2.1917 7.2837 -12.2245

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