GENERAL INFO

Title: 000240197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O
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: -584.210704405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2118 0.0897 -2.5508 2.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0773 -87.3650 -92.1967 0.4577 -7.5089 -1.5154

JOB |

Energies

Energy Value Units
SCF Done: -584.210697971 Eh
Zero-point correction 0.341096 Eh
Thermal correction to Energy 0.357925 Eh
Thermal correction to Enthalpy 0.358869 Eh
Thermal correction to Gibbs Free Energy 0.294896 Eh
Sum of electronic and zero-point Energies -583.869602 Eh
Sum of electronic and thermal Energies -583.852773 Eh
Sum of electronic and thermal Enthalpies -583.851829 Eh
Sum of electronic and thermal Free Energies -583.915802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1781 0.0137 -2.5681 2.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9642 -87.4863 -92.3072 0.2331 7.5981 1.6006

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