GENERAL INFO

Title: 000163990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1301.39149096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1816 -3.3125 -5.3972 6.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8523 -178.0144 -158.0012 7.5735 0.1267 8.0320

JOB |

Energies

Energy Value Units
SCF Done: -1301.39149169 Eh
Zero-point correction 0.403789 Eh
Thermal correction to Energy 0.430686 Eh
Thermal correction to Enthalpy 0.431630 Eh
Thermal correction to Gibbs Free Energy 0.346418 Eh
Sum of electronic and zero-point Energies -1300.987703 Eh
Sum of electronic and thermal Energies -1300.960806 Eh
Sum of electronic and thermal Enthalpies -1300.959861 Eh
Sum of electronic and thermal Free Energies -1301.045073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9460 -4.0659 -4.6023 6.4421

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1223 -171.7181 -161.9390 11.4121 -1.3558 11.5501

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