GENERAL INFO

Title: 000296208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O6
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: -1075.28710148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4856 -1.8301 0.4317 1.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9833 -135.6644 -131.9890 -2.8276 2.3896 -5.8666

JOB |

Energies

Energy Value Units
SCF Done: -1075.28706255 Eh
Zero-point correction 0.401809 Eh
Thermal correction to Energy 0.426300 Eh
Thermal correction to Enthalpy 0.427244 Eh
Thermal correction to Gibbs Free Energy 0.346742 Eh
Sum of electronic and zero-point Energies -1074.885253 Eh
Sum of electronic and thermal Energies -1074.860762 Eh
Sum of electronic and thermal Enthalpies -1074.859818 Eh
Sum of electronic and thermal Free Energies -1074.940320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0213 1.8735 0.5133 1.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5170 -138.6044 -130.5844 -4.3825 -2.5031 5.5310

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