GENERAL INFO

Title: 000090843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 1
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: -547.326207547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1864 -1.0843 0.7124 1.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1480 -83.4091 -84.4714 -5.2112 1.6598 -0.2892

JOB |

Energies

Energy Value Units
SCF Done: -547.326228590 Eh
Zero-point correction 0.356363 Eh
Thermal correction to Energy 0.374210 Eh
Thermal correction to Enthalpy 0.375154 Eh
Thermal correction to Gibbs Free Energy 0.307882 Eh
Sum of electronic and zero-point Energies -546.969865 Eh
Sum of electronic and thermal Energies -546.952018 Eh
Sum of electronic and thermal Enthalpies -546.951074 Eh
Sum of electronic and thermal Free Energies -547.018347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2028 -1.1219 0.6468 1.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2600 -83.3623 -84.4771 -5.2819 1.3391 -0.2755

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