GENERAL INFO

Title: 000114922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -1112.07438443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8580 2.7078 -0.3641 3.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1951 -148.9400 -141.4994 -2.4977 -9.6692 1.9204

JOB |

Energies

Energy Value Units
SCF Done: -1112.07450914 Eh
Zero-point correction 0.385863 Eh
Thermal correction to Energy 0.407760 Eh
Thermal correction to Enthalpy 0.408704 Eh
Thermal correction to Gibbs Free Energy 0.337708 Eh
Sum of electronic and zero-point Energies -1111.688647 Eh
Sum of electronic and thermal Energies -1111.666749 Eh
Sum of electronic and thermal Enthalpies -1111.665805 Eh
Sum of electronic and thermal Free Energies -1111.736801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8147 2.7372 0.3612 3.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0088 -149.6254 -141.2789 -0.3382 -9.6300 -0.0769

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