GENERAL INFO

Title: 000187110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111937
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: -1037.00739226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6188 0.2475 0.9050 1.8711

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5561 -129.6841 -128.4367 -14.9421 11.9096 3.9388

JOB |

Energies

Energy Value Units
SCF Done: -1037.00739400 Eh
Zero-point correction 0.379923 Eh
Thermal correction to Energy 0.404484 Eh
Thermal correction to Enthalpy 0.405428 Eh
Thermal correction to Gibbs Free Energy 0.321975 Eh
Sum of electronic and zero-point Energies -1036.627471 Eh
Sum of electronic and thermal Energies -1036.602910 Eh
Sum of electronic and thermal Enthalpies -1036.601966 Eh
Sum of electronic and thermal Free Energies -1036.685419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6351 0.1460 -0.8973 1.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9217 -128.5295 -128.4185 14.5447 12.0300 -3.4422

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