GENERAL INFO

Title: 000104413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83119
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: -1035.84270322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1377 -2.4464 -1.5283 3.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7014 -118.6648 -136.9962 -3.7401 -16.6049 -8.7102

JOB |

Energies

Energy Value Units
SCF Done: -1035.84267281 Eh
Zero-point correction 0.351936 Eh
Thermal correction to Energy 0.377797 Eh
Thermal correction to Enthalpy 0.378742 Eh
Thermal correction to Gibbs Free Energy 0.292545 Eh
Sum of electronic and zero-point Energies -1035.490737 Eh
Sum of electronic and thermal Energies -1035.464875 Eh
Sum of electronic and thermal Enthalpies -1035.463931 Eh
Sum of electronic and thermal Free Energies -1035.550128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1942 -2.3549 1.6258 3.1008

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0136 -117.7887 -138.5871 2.9970 -16.5659 7.6517

Report data Creative Commons License
This HTML file Creative Commons License