GENERAL INFO

Title: 000077057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48426
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: -1187.25094181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1171 1.0526 -3.6268 3.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9137 -131.5930 -149.4265 0.8257 0.0848 -18.5180

JOB |

Energies

Energy Value Units
SCF Done: -1187.25089417 Eh
Zero-point correction 0.382481 Eh
Thermal correction to Energy 0.410920 Eh
Thermal correction to Enthalpy 0.411865 Eh
Thermal correction to Gibbs Free Energy 0.316916 Eh
Sum of electronic and zero-point Energies -1186.868413 Eh
Sum of electronic and thermal Energies -1186.839974 Eh
Sum of electronic and thermal Enthalpies -1186.839030 Eh
Sum of electronic and thermal Free Energies -1186.933979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0862 -1.2831 3.5522 3.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8822 -129.3477 -151.8512 -0.5174 1.0206 -17.1270

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