GENERAL INFO

Title: 000231586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O2
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: -620.088680414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6096 4.1878 1.6476 4.7795

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4271 -94.1999 -87.3473 -4.9651 3.2196 -1.5085

JOB |

Energies

Energy Value Units
SCF Done: -620.088633472 Eh
Zero-point correction 0.312508 Eh
Thermal correction to Energy 0.330752 Eh
Thermal correction to Enthalpy 0.331697 Eh
Thermal correction to Gibbs Free Energy 0.266367 Eh
Sum of electronic and zero-point Energies -619.776126 Eh
Sum of electronic and thermal Energies -619.757881 Eh
Sum of electronic and thermal Enthalpies -619.756937 Eh
Sum of electronic and thermal Free Energies -619.822266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7923 -2.0121 3.9478 4.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0359 -89.5594 -93.1330 -5.6096 1.5017 3.1671

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