GENERAL INFO

Title: 000188604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117673
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: -1036.93739485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0970 1.6472 4.5086 4.8011

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9625 -122.0189 -135.5243 8.0971 -0.5597 -2.0556

JOB |

Energies

Energy Value Units
SCF Done: -1036.93739984 Eh
Zero-point correction 0.380793 Eh
Thermal correction to Energy 0.402916 Eh
Thermal correction to Enthalpy 0.403860 Eh
Thermal correction to Gibbs Free Energy 0.331194 Eh
Sum of electronic and zero-point Energies -1036.556607 Eh
Sum of electronic and thermal Energies -1036.534484 Eh
Sum of electronic and thermal Enthalpies -1036.533539 Eh
Sum of electronic and thermal Free Energies -1036.606206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4463 1.1857 4.6305 4.8007

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7507 -119.9870 -135.7117 6.7398 -0.1898 -1.7867

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