GENERAL INFO

Title: 000221703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O2
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: -699.784255011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3288 0.2511 -0.3561 1.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4499 -100.6570 -104.9740 3.9289 -2.5993 2.9524

JOB |

Energies

Energy Value Units
SCF Done: -699.784274233 Eh
Zero-point correction 0.394954 Eh
Thermal correction to Energy 0.414380 Eh
Thermal correction to Enthalpy 0.415324 Eh
Thermal correction to Gibbs Free Energy 0.344885 Eh
Sum of electronic and zero-point Energies -699.389320 Eh
Sum of electronic and thermal Energies -699.369894 Eh
Sum of electronic and thermal Enthalpies -699.368950 Eh
Sum of electronic and thermal Free Energies -699.439389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3307 0.1874 -0.3869 1.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1616 -100.0733 -105.6371 3.4036 -3.1171 2.3502

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