GENERAL INFO

Title: 000187140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1037.01270166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3524 -1.6045 0.8732 1.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9152 -130.2082 -140.1093 5.6200 0.7872 -0.6417

JOB |

Energies

Energy Value Units
SCF Done: -1037.01272040 Eh
Zero-point correction 0.380162 Eh
Thermal correction to Energy 0.404337 Eh
Thermal correction to Enthalpy 0.405281 Eh
Thermal correction to Gibbs Free Energy 0.324497 Eh
Sum of electronic and zero-point Energies -1036.632559 Eh
Sum of electronic and thermal Energies -1036.608384 Eh
Sum of electronic and thermal Enthalpies -1036.607440 Eh
Sum of electronic and thermal Free Energies -1036.688223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3685 -1.8226 -0.0601 1.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4208 -131.8306 -138.3036 -3.9050 4.6343 -3.6395

Report data Creative Commons License
This HTML file Creative Commons License