GENERAL INFO

Title: 000221907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O2
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: -617.692168162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5818 -0.2819 0.0158 0.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8455 -85.9859 -81.6377 -1.7808 1.2381 1.5867

JOB |

Energies

Energy Value Units
SCF Done: -617.692128450 Eh
Zero-point correction 0.272329 Eh
Thermal correction to Energy 0.288005 Eh
Thermal correction to Enthalpy 0.288949 Eh
Thermal correction to Gibbs Free Energy 0.228335 Eh
Sum of electronic and zero-point Energies -617.419799 Eh
Sum of electronic and thermal Energies -617.404124 Eh
Sum of electronic and thermal Enthalpies -617.403179 Eh
Sum of electronic and thermal Free Energies -617.463794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5966 0.2469 -0.0144 0.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0904 -86.3424 -81.1827 -2.5403 0.4230 0.2959

Report data Creative Commons License
This HTML file Creative Commons License