GENERAL INFO

Title: 000103559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1376.61966874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9073 0.2384 0.9713 2.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3852 -146.7484 -169.9751 11.7504 -7.4979 -6.0544

JOB |

Energies

Energy Value Units
SCF Done: -1376.61960520 Eh
Zero-point correction 0.408161 Eh
Thermal correction to Energy 0.436608 Eh
Thermal correction to Enthalpy 0.437552 Eh
Thermal correction to Gibbs Free Energy 0.343523 Eh
Sum of electronic and zero-point Energies -1376.211444 Eh
Sum of electronic and thermal Energies -1376.182998 Eh
Sum of electronic and thermal Enthalpies -1376.182053 Eh
Sum of electronic and thermal Free Energies -1376.276082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8871 0.5793 -0.8611 2.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4714 -150.0872 -170.7047 -6.6861 -5.5930 4.9768

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