GENERAL INFO

Title: 000074421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 14 O 12
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: -1785.45207137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4534 -2.2153 1.0239 11.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4573 -198.4538 -211.1730 10.8429 -9.3809 10.0915

JOB |

Energies

Energy Value Units
SCF Done: -1785.45207553 Eh
Zero-point correction 0.331938 Eh
Thermal correction to Energy 0.362887 Eh
Thermal correction to Enthalpy 0.363831 Eh
Thermal correction to Gibbs Free Energy 0.264810 Eh
Sum of electronic and zero-point Energies -1785.120137 Eh
Sum of electronic and thermal Energies -1785.089188 Eh
Sum of electronic and thermal Enthalpies -1785.088244 Eh
Sum of electronic and thermal Free Energies -1785.187265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6014 1.4185 0.7272 11.7104

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.8685 -199.7064 -207.9886 9.2993 8.1130 -10.7496

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