GENERAL INFO

Title: 000226921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O2
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: -621.305486456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9372 0.5173 1.6781 1.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3823 -88.6583 -93.2050 -1.3967 -4.9884 -2.8506

JOB |

Energies

Energy Value Units
SCF Done: -621.305497966 Eh
Zero-point correction 0.338798 Eh
Thermal correction to Energy 0.357156 Eh
Thermal correction to Enthalpy 0.358100 Eh
Thermal correction to Gibbs Free Energy 0.290188 Eh
Sum of electronic and zero-point Energies -620.966700 Eh
Sum of electronic and thermal Energies -620.948342 Eh
Sum of electronic and thermal Enthalpies -620.947398 Eh
Sum of electronic and thermal Free Energies -621.015310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9192 0.4825 -1.6982 1.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3223 -88.5932 -93.4345 1.2444 -4.9503 2.8887

Report data Creative Commons License
This HTML file Creative Commons License