GENERAL INFO

Title: 000110735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 1
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: -546.137706191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4918 -1.4999 -0.2586 2.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8084 -85.0619 -82.1694 -2.9408 -1.2844 -1.8391

JOB |

Energies

Energy Value Units
SCF Done: -546.137697405 Eh
Zero-point correction 0.336694 Eh
Thermal correction to Energy 0.352841 Eh
Thermal correction to Enthalpy 0.353785 Eh
Thermal correction to Gibbs Free Energy 0.289857 Eh
Sum of electronic and zero-point Energies -545.801004 Eh
Sum of electronic and thermal Energies -545.784856 Eh
Sum of electronic and thermal Enthalpies -545.783912 Eh
Sum of electronic and thermal Free Energies -545.847840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4958 -1.4868 0.3071 2.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5488 -84.9395 -82.2856 2.9977 -1.4125 1.9174

Report data Creative Commons License
This HTML file Creative Commons License