GENERAL INFO

Title: 000011517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -621.306043039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7875 1.6494 -0.0727 1.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6440 -95.7953 -86.4534 -0.6356 0.0267 0.4854

JOB |

Energies

Energy Value Units
SCF Done: -621.306001091 Eh
Zero-point correction 0.338311 Eh
Thermal correction to Energy 0.356188 Eh
Thermal correction to Enthalpy 0.357132 Eh
Thermal correction to Gibbs Free Energy 0.289363 Eh
Sum of electronic and zero-point Energies -620.967690 Eh
Sum of electronic and thermal Energies -620.949813 Eh
Sum of electronic and thermal Enthalpies -620.948869 Eh
Sum of electronic and thermal Free Energies -621.016638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7887 -1.6504 -0.0082 1.8292

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6127 -95.8938 -86.4284 0.6370 -0.0272 -0.0144

Report data Creative Commons License
This HTML file Creative Commons License