GENERAL INFO

Title: 000034734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26965
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: -621.286521218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6962 -0.3441 -2.9258 3.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3186 -87.7185 -86.4899 -1.8888 -0.3515 2.7767

JOB |

Energies

Energy Value Units
SCF Done: -621.286518552 Eh
Zero-point correction 0.339161 Eh
Thermal correction to Energy 0.356297 Eh
Thermal correction to Enthalpy 0.357241 Eh
Thermal correction to Gibbs Free Energy 0.295997 Eh
Sum of electronic and zero-point Energies -620.947358 Eh
Sum of electronic and thermal Energies -620.930221 Eh
Sum of electronic and thermal Enthalpies -620.929277 Eh
Sum of electronic and thermal Free Energies -620.990521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6930 -0.0597 -2.9461 3.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3610 -88.2122 -85.9504 -1.8401 -0.5065 2.6120

Report data Creative Commons License
This HTML file Creative Commons License