GENERAL INFO

Title: 000117385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -544.928265406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2021 -1.1054 -0.1133 1.6370

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1563 -81.8463 -81.0771 0.2782 1.2838 -0.5427

JOB |

Energies

Energy Value Units
SCF Done: -544.928200608 Eh
Zero-point correction 0.312482 Eh
Thermal correction to Energy 0.328006 Eh
Thermal correction to Enthalpy 0.328950 Eh
Thermal correction to Gibbs Free Energy 0.270435 Eh
Sum of electronic and zero-point Energies -544.615719 Eh
Sum of electronic and thermal Energies -544.600195 Eh
Sum of electronic and thermal Enthalpies -544.599251 Eh
Sum of electronic and thermal Free Energies -544.657766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2175 -1.0857 -0.1379 1.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3724 -82.0662 -80.9032 -0.3457 1.1871 0.3330

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