GENERAL INFO

Title: 000244295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O7
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: -1187.25859875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9745 -0.4321 -0.5765 5.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0402 -114.2023 -135.8133 0.9391 -3.8769 5.7362

JOB |

Energies

Energy Value Units
SCF Done: -1187.25849156 Eh
Zero-point correction 0.386062 Eh
Thermal correction to Energy 0.413541 Eh
Thermal correction to Enthalpy 0.414485 Eh
Thermal correction to Gibbs Free Energy 0.324513 Eh
Sum of electronic and zero-point Energies -1186.872430 Eh
Sum of electronic and thermal Energies -1186.844950 Eh
Sum of electronic and thermal Enthalpies -1186.844006 Eh
Sum of electronic and thermal Free Energies -1186.933978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5336 2.1676 0.1280 5.0268

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2705 -117.5085 -137.6438 10.5953 2.8521 -5.7595

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