GENERAL INFO

Title: 000028679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.082411011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2456 0.9896 -2.8689 3.2805

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1787 -85.3626 -89.5224 9.9177 8.5882 -3.1260

JOB |

Energies

Energy Value Units
SCF Done: -620.082432993 Eh
Zero-point correction 0.313781 Eh
Thermal correction to Energy 0.331335 Eh
Thermal correction to Enthalpy 0.332279 Eh
Thermal correction to Gibbs Free Energy 0.269347 Eh
Sum of electronic and zero-point Energies -619.768652 Eh
Sum of electronic and thermal Energies -619.751098 Eh
Sum of electronic and thermal Enthalpies -619.750154 Eh
Sum of electronic and thermal Free Energies -619.813086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2658 -0.6544 2.9547 3.2803

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4134 -85.7758 -89.1855 -10.4682 -7.5688 -3.3139

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