GENERAL INFO

Title: 000138791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 2
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: -622.475312781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2638 1.4786 0.4788 2.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2806 -83.4756 -94.5162 -1.3051 0.7960 -2.5762

JOB |

Energies

Energy Value Units
SCF Done: -622.475257147 Eh
Zero-point correction 0.360317 Eh
Thermal correction to Energy 0.378427 Eh
Thermal correction to Enthalpy 0.379371 Eh
Thermal correction to Gibbs Free Energy 0.314250 Eh
Sum of electronic and zero-point Energies -622.114940 Eh
Sum of electronic and thermal Energies -622.096830 Eh
Sum of electronic and thermal Enthalpies -622.095886 Eh
Sum of electronic and thermal Free Energies -622.161008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2948 -1.3950 0.5758 2.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3564 -83.1938 -94.8010 -0.8706 -0.5592 1.9859

Report data Creative Commons License
This HTML file Creative Commons License