GENERAL INFO

Title: 000232237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139335
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: -621.303350930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0541 1.4472 -0.6792 1.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6978 -91.4874 -86.1889 3.2182 1.3282 5.1218

JOB |

Energies

Energy Value Units
SCF Done: -621.303359856 Eh
Zero-point correction 0.338474 Eh
Thermal correction to Energy 0.356092 Eh
Thermal correction to Enthalpy 0.357036 Eh
Thermal correction to Gibbs Free Energy 0.290298 Eh
Sum of electronic and zero-point Energies -620.964886 Eh
Sum of electronic and thermal Energies -620.947268 Eh
Sum of electronic and thermal Enthalpies -620.946324 Eh
Sum of electronic and thermal Free Energies -621.013062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6305 -0.6930 0.7262 1.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9418 -87.0852 -87.1623 -3.3193 1.5598 5.2680

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