GENERAL INFO

Title: 000083287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -621.283478035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2646 0.2217 -0.0089 2.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7758 -86.0978 -91.2922 1.1879 0.0226 -0.0280

JOB |

Energies

Energy Value Units
SCF Done: -621.283477598 Eh
Zero-point correction 0.339387 Eh
Thermal correction to Energy 0.356411 Eh
Thermal correction to Enthalpy 0.357355 Eh
Thermal correction to Gibbs Free Energy 0.295323 Eh
Sum of electronic and zero-point Energies -620.944091 Eh
Sum of electronic and thermal Energies -620.927066 Eh
Sum of electronic and thermal Enthalpies -620.926122 Eh
Sum of electronic and thermal Free Energies -620.988155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2645 0.2234 0.0035 2.2755

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6490 -86.0890 -91.2925 -1.1266 0.0081 0.0057

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