GENERAL INFO

Title: 000002881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 14 O 11
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: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1710.33174949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2831 -0.2892 -1.4115 1.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-761.8873 -234.6143 -212.9712 84.5478 -67.2074 6.5577

JOB |

Energies

Energy Value Units
SCF Done: -1710.33168775 Eh
Zero-point correction 0.324859 Eh
Thermal correction to Energy 0.353994 Eh
Thermal correction to Enthalpy 0.354938 Eh
Thermal correction to Gibbs Free Energy 0.259580 Eh
Sum of electronic and zero-point Energies -1710.006829 Eh
Sum of electronic and thermal Energies -1709.977694 Eh
Sum of electronic and thermal Enthalpies -1709.976750 Eh
Sum of electronic and thermal Free Energies -1710.072108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3595 -1.9526 4.0130 4.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-769.2133 -221.6570 -220.4835 -87.5899 -13.0786 6.0948

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