GENERAL INFO

Title: 000249816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153040
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: -621.285012770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8235 -0.5529 -1.4212 2.3772

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3233 -89.5766 -88.4029 3.8871 -1.0075 1.0324

JOB |

Energies

Energy Value Units
SCF Done: -621.285012039 Eh
Zero-point correction 0.339887 Eh
Thermal correction to Energy 0.357039 Eh
Thermal correction to Enthalpy 0.357984 Eh
Thermal correction to Gibbs Free Energy 0.294931 Eh
Sum of electronic and zero-point Energies -620.945126 Eh
Sum of electronic and thermal Energies -620.927973 Eh
Sum of electronic and thermal Enthalpies -620.927028 Eh
Sum of electronic and thermal Free Energies -620.990081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8330 -0.4797 1.4355 2.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0175 -89.8656 -88.4090 -3.8106 -0.9576 -1.1370

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