GENERAL INFO

Title: 000090761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 3
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: -853.381345452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2743 -0.5398 -3.1301 3.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8801 -119.8431 -126.0786 1.3152 1.4415 -3.9830

JOB |

Energies

Energy Value Units
SCF Done: -853.381265303 Eh
Zero-point correction 0.449903 Eh
Thermal correction to Energy 0.475315 Eh
Thermal correction to Enthalpy 0.476259 Eh
Thermal correction to Gibbs Free Energy 0.393537 Eh
Sum of electronic and zero-point Energies -852.931362 Eh
Sum of electronic and thermal Energies -852.905951 Eh
Sum of electronic and thermal Enthalpies -852.905006 Eh
Sum of electronic and thermal Free Energies -852.987729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3153 0.6099 -3.1131 3.1879

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2189 -119.7796 -125.9820 2.4116 -1.8012 4.0923

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