GENERAL INFO

Title: 000160707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101944
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: -621.267069814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1612 1.6775 0.9439 3.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4956 -84.8553 -88.6447 6.4705 -7.0608 -1.6350

JOB |

Energies

Energy Value Units
SCF Done: -621.267042525 Eh
Zero-point correction 0.336094 Eh
Thermal correction to Energy 0.354750 Eh
Thermal correction to Enthalpy 0.355694 Eh
Thermal correction to Gibbs Free Energy 0.287567 Eh
Sum of electronic and zero-point Energies -620.930949 Eh
Sum of electronic and thermal Energies -620.912293 Eh
Sum of electronic and thermal Enthalpies -620.911349 Eh
Sum of electronic and thermal Free Energies -620.979475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1292 -1.7948 -0.8283 3.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5777 -85.3190 -88.5770 -6.9869 7.5926 -1.6278

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