GENERAL INFO

Title: 000246925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151332
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: -621.284304943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1792 -0.7133 0.2715 0.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0519 -93.0003 -89.0745 5.9832 3.8161 -3.7266

JOB |

Energies

Energy Value Units
SCF Done: -621.284286826 Eh
Zero-point correction 0.341209 Eh
Thermal correction to Energy 0.357812 Eh
Thermal correction to Enthalpy 0.358756 Eh
Thermal correction to Gibbs Free Energy 0.297916 Eh
Sum of electronic and zero-point Energies -620.943078 Eh
Sum of electronic and thermal Energies -620.926475 Eh
Sum of electronic and thermal Enthalpies -620.925531 Eh
Sum of electronic and thermal Free Energies -620.986371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1823 -0.7252 0.2355 0.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1591 -92.6283 -89.2967 5.9079 4.0616 -3.8143

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