GENERAL INFO

Title: 000220294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O2
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: -579.638506937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4699 -0.7482 -0.8765 1.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4303 -80.2983 -82.9848 1.6957 2.8553 -2.8855

JOB |

Energies

Energy Value Units
SCF Done: -579.638605044 Eh
Zero-point correction 0.269236 Eh
Thermal correction to Energy 0.282363 Eh
Thermal correction to Enthalpy 0.283307 Eh
Thermal correction to Gibbs Free Energy 0.229695 Eh
Sum of electronic and zero-point Energies -579.369369 Eh
Sum of electronic and thermal Energies -579.356242 Eh
Sum of electronic and thermal Enthalpies -579.355298 Eh
Sum of electronic and thermal Free Energies -579.408910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4176 -0.9617 -0.6709 1.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1346 -82.0423 -81.5272 2.0579 1.9859 -3.3135

Report data Creative Commons License
This HTML file Creative Commons License