GENERAL INFO

Title: 000078197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -584.209238590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1330 0.4546 1.2799 1.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3736 -88.6238 -89.3408 3.0892 0.2429 -2.6062

JOB |

Energies

Energy Value Units
SCF Done: -584.209271891 Eh
Zero-point correction 0.346916 Eh
Thermal correction to Energy 0.361133 Eh
Thermal correction to Enthalpy 0.362077 Eh
Thermal correction to Gibbs Free Energy 0.306510 Eh
Sum of electronic and zero-point Energies -583.862356 Eh
Sum of electronic and thermal Energies -583.848139 Eh
Sum of electronic and thermal Enthalpies -583.847195 Eh
Sum of electronic and thermal Free Energies -583.902762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1381 -0.4231 1.2859 1.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3984 -88.4840 -89.4228 3.0878 -0.3109 2.5678

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