GENERAL INFO

Title: 000240217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152634
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: -621.285171518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4289 0.2748 -0.0508 2.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4974 -85.4414 -90.8047 2.5700 -1.3832 -0.7599

JOB |

Energies

Energy Value Units
SCF Done: -621.285191615 Eh
Zero-point correction 0.340162 Eh
Thermal correction to Energy 0.357150 Eh
Thermal correction to Enthalpy 0.358094 Eh
Thermal correction to Gibbs Free Energy 0.295146 Eh
Sum of electronic and zero-point Energies -620.945029 Eh
Sum of electronic and thermal Energies -620.928042 Eh
Sum of electronic and thermal Enthalpies -620.927097 Eh
Sum of electronic and thermal Free Energies -620.990046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4224 -0.3239 0.0698 2.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4498 -85.3160 -90.7941 -2.6556 1.4840 -0.7469

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