GENERAL INFO

Title: 000072435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45876
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: -1451.44631899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9421 1.2066 -4.9920 5.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1456 -167.5970 -181.2272 -2.4640 0.2204 21.1251

JOB |

Energies

Energy Value Units
SCF Done: -1451.44636738 Eh
Zero-point correction 0.400663 Eh
Thermal correction to Energy 0.428952 Eh
Thermal correction to Enthalpy 0.429897 Eh
Thermal correction to Gibbs Free Energy 0.339960 Eh
Sum of electronic and zero-point Energies -1451.045705 Eh
Sum of electronic and thermal Energies -1451.017415 Eh
Sum of electronic and thermal Enthalpies -1451.016471 Eh
Sum of electronic and thermal Free Energies -1451.106407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8481 -2.3175 4.6003 5.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9518 -177.7152 -171.4257 0.9349 1.3781 22.2137

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