GENERAL INFO

Title: 000182405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 O 13
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: -1866.45028157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1701 3.9496 3.6322 9.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4976 -218.7376 -199.4575 40.8670 4.3671 -4.8348

JOB |

Energies

Energy Value Units
SCF Done: -1866.45023841 Eh
Zero-point correction 0.446713 Eh
Thermal correction to Energy 0.481305 Eh
Thermal correction to Enthalpy 0.482249 Eh
Thermal correction to Gibbs Free Energy 0.379517 Eh
Sum of electronic and zero-point Energies -1866.003525 Eh
Sum of electronic and thermal Energies -1865.968933 Eh
Sum of electronic and thermal Enthalpies -1865.967989 Eh
Sum of electronic and thermal Free Energies -1866.070722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9671 -4.0158 3.9935 9.7749

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8650 -220.0701 -199.3860 39.9673 -2.0099 6.7294

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