GENERAL INFO

Title: 000106767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -851.018562541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5973 0.8828 -0.4079 1.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1360 -108.0784 -121.6915 5.3865 -15.7071 4.1251

JOB |

Energies

Energy Value Units
SCF Done: -851.018556513 Eh
Zero-point correction 0.414197 Eh
Thermal correction to Energy 0.435011 Eh
Thermal correction to Enthalpy 0.435955 Eh
Thermal correction to Gibbs Free Energy 0.363283 Eh
Sum of electronic and zero-point Energies -850.604360 Eh
Sum of electronic and thermal Energies -850.583546 Eh
Sum of electronic and thermal Enthalpies -850.582602 Eh
Sum of electronic and thermal Free Energies -850.655274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5729 0.9067 0.3903 1.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9227 -108.5876 -121.3975 -6.4408 -15.4089 -4.7993

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