GENERAL INFO

Title: 000229785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141354
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: -621.306566088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4624 -0.7033 -1.3985 1.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7030 -88.3888 -93.0794 0.7767 -3.9564 -2.1850

JOB |

Energies

Energy Value Units
SCF Done: -621.306578421 Eh
Zero-point correction 0.337696 Eh
Thermal correction to Energy 0.355902 Eh
Thermal correction to Enthalpy 0.356846 Eh
Thermal correction to Gibbs Free Energy 0.290868 Eh
Sum of electronic and zero-point Energies -620.968882 Eh
Sum of electronic and thermal Energies -620.950676 Eh
Sum of electronic and thermal Enthalpies -620.949732 Eh
Sum of electronic and thermal Free Energies -621.015710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5959 -0.8283 1.2738 1.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6264 -88.8000 -92.5892 1.3501 -4.1125 1.8098

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