GENERAL INFO

Title: 000244486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149192
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: -621.298063167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2715 1.0923 -1.2460 1.6791

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8231 -89.5202 -91.3320 0.8944 -3.4768 3.9578

JOB |

Energies

Energy Value Units
SCF Done: -621.298101729 Eh
Zero-point correction 0.337819 Eh
Thermal correction to Energy 0.355997 Eh
Thermal correction to Enthalpy 0.356942 Eh
Thermal correction to Gibbs Free Energy 0.289524 Eh
Sum of electronic and zero-point Energies -620.960282 Eh
Sum of electronic and thermal Energies -620.942104 Eh
Sum of electronic and thermal Enthalpies -620.941160 Eh
Sum of electronic and thermal Free Energies -621.008578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1481 1.2859 1.0692 1.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3082 -90.8522 -90.4805 -0.8890 -2.6628 -4.2206

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