GENERAL INFO

Title: 000133912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 5
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: -1035.79977757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8579 2.6890 3.7851 5.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8664 -145.4715 -130.6305 12.6232 -1.6626 1.4054

JOB |

Energies

Energy Value Units
SCF Done: -1035.79969839 Eh
Zero-point correction 0.359602 Eh
Thermal correction to Energy 0.380846 Eh
Thermal correction to Enthalpy 0.381791 Eh
Thermal correction to Gibbs Free Energy 0.309603 Eh
Sum of electronic and zero-point Energies -1035.440097 Eh
Sum of electronic and thermal Energies -1035.418852 Eh
Sum of electronic and thermal Enthalpies -1035.417908 Eh
Sum of electronic and thermal Free Energies -1035.490096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7437 -2.8254 3.7707 5.4524

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2077 -147.2644 -130.7706 11.5585 1.6093 -1.2052

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