GENERAL INFO

Title: 000100251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1416.96157303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1844 -3.4493 -0.1733 3.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4320 -188.7336 -171.3929 -41.0385 -9.6714 8.1205

JOB |

Energies

Energy Value Units
SCF Done: -1416.96158580 Eh
Zero-point correction 0.462137 Eh
Thermal correction to Energy 0.490138 Eh
Thermal correction to Enthalpy 0.491082 Eh
Thermal correction to Gibbs Free Energy 0.402786 Eh
Sum of electronic and zero-point Energies -1416.499449 Eh
Sum of electronic and thermal Energies -1416.471448 Eh
Sum of electronic and thermal Enthalpies -1416.470504 Eh
Sum of electronic and thermal Free Energies -1416.558799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2294 3.4190 0.3595 3.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5037 -188.1257 -171.2921 41.2493 11.9393 6.3938

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