GENERAL INFO

Title: 000073763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -502.339333311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3853 -2.1879 3.8402 4.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5276 -68.5305 -68.3931 -2.2525 -6.9320 1.9190

JOB |

Energies

Energy Value Units
SCF Done: -502.339343357 Eh
Zero-point correction 0.230246 Eh
Thermal correction to Energy 0.244475 Eh
Thermal correction to Enthalpy 0.245419 Eh
Thermal correction to Gibbs Free Energy 0.187957 Eh
Sum of electronic and zero-point Energies -502.109097 Eh
Sum of electronic and thermal Energies -502.094868 Eh
Sum of electronic and thermal Enthalpies -502.093924 Eh
Sum of electronic and thermal Free Energies -502.151386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3424 -2.4668 3.6717 4.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4206 -68.9868 -69.8112 -1.6979 -7.7470 1.4142

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