GENERAL INFO

Title: 000134203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 6
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: -1226.25355263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5728 2.7790 -1.8340 3.3785

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6970 -135.8028 -159.6228 11.5446 1.9474 -3.9653

JOB |

Energies

Energy Value Units
SCF Done: -1226.25356830 Eh
Zero-point correction 0.401570 Eh
Thermal correction to Energy 0.427994 Eh
Thermal correction to Enthalpy 0.428938 Eh
Thermal correction to Gibbs Free Energy 0.341083 Eh
Sum of electronic and zero-point Energies -1225.851999 Eh
Sum of electronic and thermal Energies -1225.825575 Eh
Sum of electronic and thermal Enthalpies -1225.824631 Eh
Sum of electronic and thermal Free Energies -1225.912485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6333 -2.7274 1.8899 3.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8296 -135.5302 -159.3829 -11.3728 -1.4998 -4.9436

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