GENERAL INFO

Title: 000090585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 O 6
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: -1112.11840942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0087 0.4074 2.0362 2.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9741 -132.6323 -145.4216 -0.0674 0.2914 14.0441

JOB |

Energies

Energy Value Units
SCF Done: -1112.11835483 Eh
Zero-point correction 0.378121 Eh
Thermal correction to Energy 0.404493 Eh
Thermal correction to Enthalpy 0.405437 Eh
Thermal correction to Gibbs Free Energy 0.315564 Eh
Sum of electronic and zero-point Energies -1111.740234 Eh
Sum of electronic and thermal Energies -1111.713862 Eh
Sum of electronic and thermal Enthalpies -1111.712918 Eh
Sum of electronic and thermal Free Energies -1111.802791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 -0.5440 2.0039 2.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9750 -130.8122 -147.3342 0.0547 -0.0926 -13.0307

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