GENERAL INFO

Title: 000195129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118759
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: -1226.27648847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4231 3.3130 0.0979 3.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5747 -161.4891 -148.4271 -1.6951 -0.6936 -3.2421

JOB |

Energies

Energy Value Units
SCF Done: -1226.27642927 Eh
Zero-point correction 0.404696 Eh
Thermal correction to Energy 0.428583 Eh
Thermal correction to Enthalpy 0.429527 Eh
Thermal correction to Gibbs Free Energy 0.347491 Eh
Sum of electronic and zero-point Energies -1225.871734 Eh
Sum of electronic and thermal Energies -1225.847846 Eh
Sum of electronic and thermal Enthalpies -1225.846902 Eh
Sum of electronic and thermal Free Energies -1225.928939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3026 -2.9969 -1.4455 3.3410

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8158 -160.1679 -148.5813 -3.3660 -0.0803 -3.4255

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