GENERAL INFO

Title: 000109270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85471
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: -853.384585721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5387 -0.9198 0.7819 1.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1537 -118.8691 -113.0022 -5.4649 2.7133 -0.5132

JOB |

Energies

Energy Value Units
SCF Done: -853.384540296 Eh
Zero-point correction 0.452331 Eh
Thermal correction to Energy 0.477497 Eh
Thermal correction to Enthalpy 0.478441 Eh
Thermal correction to Gibbs Free Energy 0.394412 Eh
Sum of electronic and zero-point Energies -852.932209 Eh
Sum of electronic and thermal Energies -852.907043 Eh
Sum of electronic and thermal Enthalpies -852.906099 Eh
Sum of electronic and thermal Free Energies -852.990128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4047 -1.2171 0.6077 1.9555

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8814 -120.2350 -113.0805 -5.3002 2.1801 -1.0644

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