GENERAL INFO

Title: 000012327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -660.556963366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5696 1.7039 -0.1941 1.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9525 -101.9216 -93.0088 -5.5314 0.8894 0.9916

JOB |

Energies

Energy Value Units
SCF Done: -660.556855166 Eh
Zero-point correction 0.365972 Eh
Thermal correction to Energy 0.385279 Eh
Thermal correction to Enthalpy 0.386223 Eh
Thermal correction to Gibbs Free Energy 0.314502 Eh
Sum of electronic and zero-point Energies -660.190883 Eh
Sum of electronic and thermal Energies -660.171577 Eh
Sum of electronic and thermal Enthalpies -660.170632 Eh
Sum of electronic and thermal Free Energies -660.242353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5748 -1.7126 0.0427 1.8070

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8440 -102.0828 -92.9003 5.6386 -0.4240 0.1459

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