GENERAL INFO

Title: 000116180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -854.595799545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2748 -0.9906 -1.0850 1.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8566 -118.0288 -120.8061 1.3061 -5.4666 -0.6310

JOB |

Energies

Energy Value Units
SCF Done: -854.595749063 Eh
Zero-point correction 0.475413 Eh
Thermal correction to Energy 0.501213 Eh
Thermal correction to Enthalpy 0.502157 Eh
Thermal correction to Gibbs Free Energy 0.415824 Eh
Sum of electronic and zero-point Energies -854.120336 Eh
Sum of electronic and thermal Energies -854.094536 Eh
Sum of electronic and thermal Enthalpies -854.093592 Eh
Sum of electronic and thermal Free Energies -854.179925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2177 1.0186 -1.0721 1.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6308 -118.1520 -120.9173 1.0386 5.4490 0.2978

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