GENERAL INFO

Title: 000227272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22O8
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: -1603.77575490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4006 -0.4861 -0.5252 1.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5073 -183.4063 -187.9925 -16.2000 -13.0067 -13.8763

JOB |

Energies

Energy Value Units
SCF Done: -1603.77570601 Eh
Zero-point correction 0.424819 Eh
Thermal correction to Energy 0.454951 Eh
Thermal correction to Enthalpy 0.455896 Eh
Thermal correction to Gibbs Free Energy 0.355936 Eh
Sum of electronic and zero-point Energies -1603.350887 Eh
Sum of electronic and thermal Energies -1603.320755 Eh
Sum of electronic and thermal Enthalpies -1603.319810 Eh
Sum of electronic and thermal Free Energies -1603.419770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4077 0.4190 -0.5596 1.5718

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7610 -182.3637 -187.7699 -17.5193 12.1288 13.8679

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