GENERAL INFO

Title: 000184041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1265.53952631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0407 0.4651 5.8335 9.1552

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8586 -158.4044 -169.5016 10.3306 15.5291 0.1413

JOB |

Energies

Energy Value Units
SCF Done: -1265.53944494 Eh
Zero-point correction 0.428416 Eh
Thermal correction to Energy 0.455154 Eh
Thermal correction to Enthalpy 0.456098 Eh
Thermal correction to Gibbs Free Energy 0.370200 Eh
Sum of electronic and zero-point Energies -1265.111029 Eh
Sum of electronic and thermal Energies -1265.084291 Eh
Sum of electronic and thermal Enthalpies -1265.083347 Eh
Sum of electronic and thermal Free Energies -1265.169245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2470 3.8027 1.1587 9.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3054 -161.8848 -162.8210 -7.7873 -15.2711 1.7543

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