GENERAL INFO

Title: 000219495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128854
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: -699.802507780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3836 -0.1933 -1.8098 1.8600

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5170 -101.1013 -108.6516 -0.7513 -0.3153 -3.4910

JOB |

Energies

Energy Value Units
SCF Done: -699.802514957 Eh
Zero-point correction 0.391687 Eh
Thermal correction to Energy 0.412656 Eh
Thermal correction to Enthalpy 0.413600 Eh
Thermal correction to Gibbs Free Energy 0.343434 Eh
Sum of electronic and zero-point Energies -699.410828 Eh
Sum of electronic and thermal Energies -699.389859 Eh
Sum of electronic and thermal Enthalpies -699.388915 Eh
Sum of electronic and thermal Free Energies -699.459081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2666 0.6864 -1.7079 1.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6327 -103.5484 -106.2640 -1.1890 0.8160 4.9761

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