GENERAL INFO

Title: 000109554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85201
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: -621.236937054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1126 0.8133 -1.4252 2.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4106 -86.7688 -83.8782 -0.8096 -5.4371 0.9831

JOB |

Energies

Energy Value Units
SCF Done: -621.236927177 Eh
Zero-point correction 0.336836 Eh
Thermal correction to Energy 0.355607 Eh
Thermal correction to Enthalpy 0.356551 Eh
Thermal correction to Gibbs Free Energy 0.286711 Eh
Sum of electronic and zero-point Energies -620.900091 Eh
Sum of electronic and thermal Energies -620.881320 Eh
Sum of electronic and thermal Enthalpies -620.880376 Eh
Sum of electronic and thermal Free Energies -620.950216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1799 -0.9145 -1.2521 2.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7437 -87.0473 -83.3812 -0.4177 4.9497 -0.6002

Report data Creative Commons License
This HTML file Creative Commons License