GENERAL INFO

Title: 000150961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -774.953578376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4815 3.1842 0.6919 3.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1033 -117.7175 -102.3977 0.1783 -1.4464 -1.4835

JOB |

Energies

Energy Value Units
SCF Done: -774.953571640 Eh
Zero-point correction 0.398574 Eh
Thermal correction to Energy 0.420757 Eh
Thermal correction to Enthalpy 0.421702 Eh
Thermal correction to Gibbs Free Energy 0.342750 Eh
Sum of electronic and zero-point Energies -774.554998 Eh
Sum of electronic and thermal Energies -774.532814 Eh
Sum of electronic and thermal Enthalpies -774.531870 Eh
Sum of electronic and thermal Free Energies -774.610821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4876 -3.1866 0.6764 3.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2289 -117.8278 -102.3742 -0.1799 1.4730 1.4666

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