GENERAL INFO

Title: 000187109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111935
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: -1037.00522397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2219 -0.8508 -1.4626 1.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0267 -143.8536 -122.6113 -1.8216 18.3935 1.4540

JOB |

Energies

Energy Value Units
SCF Done: -1037.00523680 Eh
Zero-point correction 0.379953 Eh
Thermal correction to Energy 0.404571 Eh
Thermal correction to Enthalpy 0.405515 Eh
Thermal correction to Gibbs Free Energy 0.322140 Eh
Sum of electronic and zero-point Energies -1036.625284 Eh
Sum of electronic and thermal Energies -1036.600666 Eh
Sum of electronic and thermal Enthalpies -1036.599722 Eh
Sum of electronic and thermal Free Energies -1036.683097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2036 0.9141 1.4267 1.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2754 -143.7427 -123.4511 0.9597 -18.0270 2.5054

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