GENERAL INFO

Title: 000113412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 1
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: -661.489110025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1169 2.9649 -1.2201 3.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4063 -103.6049 -102.0195 3.9286 -0.9924 2.3062

JOB |

Energies

Energy Value Units
SCF Done: -661.489100886 Eh
Zero-point correction 0.373201 Eh
Thermal correction to Energy 0.392630 Eh
Thermal correction to Enthalpy 0.393574 Eh
Thermal correction to Gibbs Free Energy 0.324941 Eh
Sum of electronic and zero-point Energies -661.115900 Eh
Sum of electronic and thermal Energies -661.096471 Eh
Sum of electronic and thermal Enthalpies -661.095527 Eh
Sum of electronic and thermal Free Energies -661.164159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1729 -2.9253 -1.3061 3.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2242 -103.6972 -102.0746 3.8278 1.2657 -2.2761

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