GENERAL INFO

Title: 000179745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 7
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: -1187.21233293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8636 0.9043 1.2484 2.4185

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4712 -147.6470 -151.3255 2.9966 -13.0274 -10.2651

JOB |

Energies

Energy Value Units
SCF Done: -1187.21232334 Eh
Zero-point correction 0.389274 Eh
Thermal correction to Energy 0.413461 Eh
Thermal correction to Enthalpy 0.414405 Eh
Thermal correction to Gibbs Free Energy 0.337719 Eh
Sum of electronic and zero-point Energies -1186.823049 Eh
Sum of electronic and thermal Energies -1186.798863 Eh
Sum of electronic and thermal Enthalpies -1186.797919 Eh
Sum of electronic and thermal Free Energies -1186.874604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8914 -0.9413 -1.1774 2.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4412 -148.9510 -149.9128 -1.6569 13.5867 -10.1896

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