GENERAL INFO

Title: 000043263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -503.558954716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9962 -0.8705 -1.2359 1.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6989 -69.5156 -70.9763 -5.0317 -2.8737 -3.2600

JOB |

Energies

Energy Value Units
SCF Done: -503.558992113 Eh
Zero-point correction 0.254281 Eh
Thermal correction to Energy 0.268752 Eh
Thermal correction to Enthalpy 0.269696 Eh
Thermal correction to Gibbs Free Energy 0.211141 Eh
Sum of electronic and zero-point Energies -503.304711 Eh
Sum of electronic and thermal Energies -503.290240 Eh
Sum of electronic and thermal Enthalpies -503.289296 Eh
Sum of electronic and thermal Free Energies -503.347851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9533 -0.7866 -1.3230 1.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1662 -69.3072 -71.9446 -4.3469 -3.3788 -3.2253

Report data Creative Commons License
This HTML file Creative Commons License