GENERAL INFO

Title: 000162466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101345
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: -1451.44327361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6851 3.0992 -4.3459 5.9751

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3859 -193.3357 -167.0270 7.3659 -9.3900 17.2428

JOB |

Energies

Energy Value Units
SCF Done: -1451.44324834 Eh
Zero-point correction 0.400102 Eh
Thermal correction to Energy 0.428391 Eh
Thermal correction to Enthalpy 0.429335 Eh
Thermal correction to Gibbs Free Energy 0.341246 Eh
Sum of electronic and zero-point Energies -1451.043147 Eh
Sum of electronic and thermal Energies -1451.014857 Eh
Sum of electronic and thermal Enthalpies -1451.013913 Eh
Sum of electronic and thermal Free Energies -1451.102002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4013 -3.2555 4.3966 5.9744

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0190 -193.7192 -167.8543 -3.9245 7.7528 18.2778

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