GENERAL INFO

Title: 000098029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 24 O 2
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: -583.210911230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0472 -1.4334 -0.2044 1.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6687 -82.9568 -83.1220 2.5196 4.9110 -2.6321

JOB |

Energies

Energy Value Units
SCF Done: -583.210903848 Eh
Zero-point correction 0.332232 Eh
Thermal correction to Energy 0.350043 Eh
Thermal correction to Enthalpy 0.350987 Eh
Thermal correction to Gibbs Free Energy 0.284526 Eh
Sum of electronic and zero-point Energies -582.878672 Eh
Sum of electronic and thermal Energies -582.860861 Eh
Sum of electronic and thermal Enthalpies -582.859916 Eh
Sum of electronic and thermal Free Energies -582.926378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0442 -1.4346 -0.2120 1.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8088 -82.9533 -82.9769 2.5550 5.0669 -2.5317

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