GENERAL INFO

Title: 000105111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 O 8
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: -1451.45117443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9852 -3.5599 2.9732 5.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3580 -180.3992 -171.5314 8.9927 -6.8885 8.2461

JOB |

Energies

Energy Value Units
SCF Done: -1451.45128679 Eh
Zero-point correction 0.400602 Eh
Thermal correction to Energy 0.428831 Eh
Thermal correction to Enthalpy 0.429775 Eh
Thermal correction to Gibbs Free Energy 0.340850 Eh
Sum of electronic and zero-point Energies -1451.050684 Eh
Sum of electronic and thermal Energies -1451.022456 Eh
Sum of electronic and thermal Enthalpies -1451.021512 Eh
Sum of electronic and thermal Free Energies -1451.110437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6010 -3.9800 2.7950 5.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6366 -182.5225 -170.8378 6.3260 -5.0175 8.2129

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