GENERAL INFO

Title: 000022210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13831
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: -622.467836855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9525 0.5207 2.0998 2.3638

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0098 -88.1270 -90.5219 2.1785 -0.2292 -0.2444

JOB |

Energies

Energy Value Units
SCF Done: -622.467835678 Eh
Zero-point correction 0.360444 Eh
Thermal correction to Energy 0.379765 Eh
Thermal correction to Enthalpy 0.380709 Eh
Thermal correction to Gibbs Free Energy 0.309637 Eh
Sum of electronic and zero-point Energies -622.107392 Eh
Sum of electronic and thermal Energies -622.088071 Eh
Sum of electronic and thermal Enthalpies -622.087126 Eh
Sum of electronic and thermal Free Energies -622.158199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9980 -0.4838 2.0877 2.3640

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2305 -87.8768 -90.5915 2.2466 0.1686 0.1925

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