GENERAL INFO

Title: 000292828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191069
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: -621.311718802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1168 -0.4331 -1.4421 1.5102

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8015 -84.1235 -94.5465 -0.1698 -2.2594 0.5648

JOB |

Energies

Energy Value Units
SCF Done: -621.311672501 Eh
Zero-point correction 0.338388 Eh
Thermal correction to Energy 0.356761 Eh
Thermal correction to Enthalpy 0.357705 Eh
Thermal correction to Gibbs Free Energy 0.289445 Eh
Sum of electronic and zero-point Energies -620.973285 Eh
Sum of electronic and thermal Energies -620.954911 Eh
Sum of electronic and thermal Enthalpies -620.953967 Eh
Sum of electronic and thermal Free Energies -621.022228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1052 -0.3447 -1.4666 1.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8315 -84.2399 -94.3487 -0.0337 -2.3690 1.1794

Report data Creative Commons License
This HTML file Creative Commons License