GENERAL INFO

Title: 000121739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92296
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: -660.557058514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6480 1.6971 -0.1684 1.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0747 -101.9556 -92.9466 -4.8870 0.5442 0.9030

JOB |

Energies

Energy Value Units
SCF Done: -660.556966658 Eh
Zero-point correction 0.366082 Eh
Thermal correction to Energy 0.385401 Eh
Thermal correction to Enthalpy 0.386345 Eh
Thermal correction to Gibbs Free Energy 0.314642 Eh
Sum of electronic and zero-point Energies -660.190885 Eh
Sum of electronic and thermal Energies -660.171566 Eh
Sum of electronic and thermal Enthalpies -660.170622 Eh
Sum of electronic and thermal Free Energies -660.242325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6441 -1.7067 0.0311 1.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0443 -102.0157 -92.8575 5.0282 -0.1806 0.1146

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