GENERAL INFO

Title: 000099943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63181
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: -1037.01037605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4388 -0.0860 -0.9006 7.4937

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7531 -115.7746 -136.0698 6.1206 2.5568 -2.3172

JOB |

Energies

Energy Value Units
SCF Done: -1037.01039429 Eh
Zero-point correction 0.382365 Eh
Thermal correction to Energy 0.403973 Eh
Thermal correction to Enthalpy 0.404917 Eh
Thermal correction to Gibbs Free Energy 0.333806 Eh
Sum of electronic and zero-point Energies -1036.628029 Eh
Sum of electronic and thermal Energies -1036.606422 Eh
Sum of electronic and thermal Enthalpies -1036.605477 Eh
Sum of electronic and thermal Free Energies -1036.676589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3714 -0.6411 1.1847 7.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4587 -116.9359 -136.1445 -9.8573 -2.0690 -0.4387

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