GENERAL INFO

Title: 000109276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 3
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: -696.423836919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3324 -1.7933 0.6057 1.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6885 -91.7531 -91.9770 -1.6997 4.4725 2.2284

JOB |

Energies

Energy Value Units
SCF Done: -696.423939439 Eh
Zero-point correction 0.344564 Eh
Thermal correction to Energy 0.362753 Eh
Thermal correction to Enthalpy 0.363697 Eh
Thermal correction to Gibbs Free Energy 0.297267 Eh
Sum of electronic and zero-point Energies -696.079376 Eh
Sum of electronic and thermal Energies -696.061187 Eh
Sum of electronic and thermal Enthalpies -696.060243 Eh
Sum of electronic and thermal Free Energies -696.126672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5439 1.7398 0.6097 1.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2123 -91.3754 -91.8963 -1.5178 -4.7035 -1.7795

Report data Creative Commons License
This HTML file Creative Commons License