GENERAL INFO

Title: 000261577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24O6
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: -1226.26832079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9466 2.7805 0.9953 3.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3239 -182.5299 -154.6985 6.1901 -9.5470 -1.8685

JOB |

Energies

Energy Value Units
SCF Done: -1226.26815673 Eh
Zero-point correction 0.400254 Eh
Thermal correction to Energy 0.425376 Eh
Thermal correction to Enthalpy 0.426320 Eh
Thermal correction to Gibbs Free Energy 0.345845 Eh
Sum of electronic and zero-point Energies -1225.867903 Eh
Sum of electronic and thermal Energies -1225.842780 Eh
Sum of electronic and thermal Enthalpies -1225.841836 Eh
Sum of electronic and thermal Free Energies -1225.922312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5327 -3.4482 -0.5723 3.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2261 -172.6917 -155.1957 22.2683 7.3657 5.9599

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