GENERAL INFO

Title: 000089705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57889
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: -544.921883052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4250 3.0529 0.2252 3.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9111 -86.6562 -82.9693 13.1003 2.5265 0.4819

JOB |

Energies

Energy Value Units
SCF Done: -544.921896289 Eh
Zero-point correction 0.311107 Eh
Thermal correction to Energy 0.327883 Eh
Thermal correction to Enthalpy 0.328827 Eh
Thermal correction to Gibbs Free Energy 0.263593 Eh
Sum of electronic and zero-point Energies -544.610789 Eh
Sum of electronic and thermal Energies -544.594014 Eh
Sum of electronic and thermal Enthalpies -544.593069 Eh
Sum of electronic and thermal Free Energies -544.658303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4542 -2.9375 -0.8459 3.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4507 -86.9219 -83.0766 -12.8153 -5.2704 -0.5432

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