GENERAL INFO

Title: 000273862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O2
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: -580.818786249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0514 -0.0587 3.3272 3.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2901 -78.2731 -80.2079 6.1825 -2.6460 0.8324

JOB |

Energies

Energy Value Units
SCF Done: -580.818848499 Eh
Zero-point correction 0.291896 Eh
Thermal correction to Energy 0.305884 Eh
Thermal correction to Enthalpy 0.306828 Eh
Thermal correction to Gibbs Free Energy 0.251983 Eh
Sum of electronic and zero-point Energies -580.526953 Eh
Sum of electronic and thermal Energies -580.512964 Eh
Sum of electronic and thermal Enthalpies -580.512020 Eh
Sum of electronic and thermal Free Energies -580.566865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1072 0.1664 3.3054 3.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9881 -77.8422 -80.1398 5.9094 2.4911 -0.6755

Report data Creative Commons License
This HTML file Creative Commons License