GENERAL INFO

Title: 000018698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13344
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: -502.356447701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0252 5.2471 0.5810 5.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5187 -76.9170 -66.0503 8.3001 0.7756 -0.9273

JOB |

Energies

Energy Value Units
SCF Done: -502.356418964 Eh
Zero-point correction 0.235037 Eh
Thermal correction to Energy 0.247205 Eh
Thermal correction to Enthalpy 0.248149 Eh
Thermal correction to Gibbs Free Energy 0.195781 Eh
Sum of electronic and zero-point Energies -502.121382 Eh
Sum of electronic and thermal Energies -502.109214 Eh
Sum of electronic and thermal Enthalpies -502.108270 Eh
Sum of electronic and thermal Free Energies -502.160638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1552 -5.2726 0.2195 5.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0863 -77.6772 -65.9559 8.4572 -0.2483 -0.0854

Report data Creative Commons License
This HTML file Creative Commons License