GENERAL INFO

Title: 000163334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 O 7
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: -1454.89471620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1483 -0.5836 -4.3399 4.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7663 -166.0447 -182.6367 -8.7523 -4.6033 -15.3405

JOB |

Energies

Energy Value Units
SCF Done: -1454.89466801 Eh
Zero-point correction 0.446920 Eh
Thermal correction to Energy 0.478657 Eh
Thermal correction to Enthalpy 0.479601 Eh
Thermal correction to Gibbs Free Energy 0.381718 Eh
Sum of electronic and zero-point Energies -1454.447748 Eh
Sum of electronic and thermal Energies -1454.416011 Eh
Sum of electronic and thermal Enthalpies -1454.415067 Eh
Sum of electronic and thermal Free Energies -1454.512950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0231 -2.6836 3.4995 4.5271

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1397 -157.1781 -184.8281 -3.8639 -17.6320 3.4669

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