GENERAL INFO

Title: 000229784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O2
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: -621.311924673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9163 0.3929 1.4396 1.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4352 -85.0804 -92.3393 -4.2162 0.6177 -2.3846

JOB |

Energies

Energy Value Units
SCF Done: -621.311825055 Eh
Zero-point correction 0.338050 Eh
Thermal correction to Energy 0.355649 Eh
Thermal correction to Enthalpy 0.356593 Eh
Thermal correction to Gibbs Free Energy 0.290836 Eh
Sum of electronic and zero-point Energies -620.973775 Eh
Sum of electronic and thermal Energies -620.956176 Eh
Sum of electronic and thermal Enthalpies -620.955232 Eh
Sum of electronic and thermal Free Energies -621.020989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9323 0.1160 -1.4775 1.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0395 -84.8306 -93.1379 4.0710 0.0286 1.2718

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