GENERAL INFO

Title: 000085278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 4
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: -927.415576174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 0.0086 -0.4158 0.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9585 -137.0841 -120.2958 -11.2577 -0.2821 -0.5014

JOB |

Energies

Energy Value Units
SCF Done: -927.415575317 Eh
Zero-point correction 0.435838 Eh
Thermal correction to Energy 0.461845 Eh
Thermal correction to Enthalpy 0.462790 Eh
Thermal correction to Gibbs Free Energy 0.372664 Eh
Sum of electronic and zero-point Energies -926.979737 Eh
Sum of electronic and thermal Energies -926.953730 Eh
Sum of electronic and thermal Enthalpies -926.952786 Eh
Sum of electronic and thermal Free Energies -927.042912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0020 0.4158 0.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8666 -137.1906 -120.2484 11.0630 0.0367 -0.0543

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