GENERAL INFO

Title: 000025046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17767
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: -547.340191198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0748 -1.7501 -0.4758 1.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6906 -90.2804 -80.4658 -3.9468 -1.1649 -0.6755

JOB |

Energies

Energy Value Units
SCF Done: -547.340101663 Eh
Zero-point correction 0.356432 Eh
Thermal correction to Energy 0.374581 Eh
Thermal correction to Enthalpy 0.375525 Eh
Thermal correction to Gibbs Free Energy 0.307219 Eh
Sum of electronic and zero-point Energies -546.983670 Eh
Sum of electronic and thermal Energies -546.965521 Eh
Sum of electronic and thermal Enthalpies -546.964576 Eh
Sum of electronic and thermal Free Energies -547.032882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0776 -1.6759 0.6924 1.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7032 -89.9160 -80.8424 3.7710 -1.6763 1.9336

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