GENERAL INFO

Title: 000251232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30O2
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: -700.980846323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3849 1.7592 1.1983 2.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0838 -108.5369 -105.1238 -4.0686 0.8702 0.2920

JOB |

Energies

Energy Value Units
SCF Done: -700.980892239 Eh
Zero-point correction 0.416767 Eh
Thermal correction to Energy 0.438164 Eh
Thermal correction to Enthalpy 0.439108 Eh
Thermal correction to Gibbs Free Energy 0.364960 Eh
Sum of electronic and zero-point Energies -700.564125 Eh
Sum of electronic and thermal Energies -700.542728 Eh
Sum of electronic and thermal Enthalpies -700.541784 Eh
Sum of electronic and thermal Free Energies -700.615932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3459 -1.7253 -1.2887 2.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2661 -108.4795 -105.0501 4.1558 -0.5422 0.2759

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