GENERAL INFO

Title: 000225736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O3
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: -696.445105236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7905 0.3140 -2.2696 2.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1581 -88.0629 -92.7811 7.2835 3.4675 3.6903

JOB |

Energies

Energy Value Units
SCF Done: -696.445055962 Eh
Zero-point correction 0.341721 Eh
Thermal correction to Energy 0.361390 Eh
Thermal correction to Enthalpy 0.362334 Eh
Thermal correction to Gibbs Free Energy 0.289663 Eh
Sum of electronic and zero-point Energies -696.103335 Eh
Sum of electronic and thermal Energies -696.083666 Eh
Sum of electronic and thermal Enthalpies -696.082722 Eh
Sum of electronic and thermal Free Energies -696.155393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2648 0.5653 2.3427 2.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6813 -89.4395 -95.0781 -9.9027 -1.8155 -0.6814

Report data Creative Commons License
This HTML file Creative Commons License