GENERAL INFO

Title: 000122971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 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: -848.913148370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8496 -2.1205 0.1713 2.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6931 -108.8710 -111.9808 -1.7861 -3.4676 -0.9537

JOB |

Energies

Energy Value Units
SCF Done: -848.913014265 Eh
Zero-point correction 0.378900 Eh
Thermal correction to Energy 0.401655 Eh
Thermal correction to Enthalpy 0.402599 Eh
Thermal correction to Gibbs Free Energy 0.325825 Eh
Sum of electronic and zero-point Energies -848.534114 Eh
Sum of electronic and thermal Energies -848.511359 Eh
Sum of electronic and thermal Enthalpies -848.510415 Eh
Sum of electronic and thermal Free Energies -848.587190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2058 -0.6020 -0.1314 2.2903

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9787 -105.4422 -112.4511 0.7686 -2.7175 -1.6951

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