GENERAL INFO

Title: 000104224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -661.705761262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7343 1.4854 0.9882 2.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8318 -92.3739 -98.2487 -5.3798 -3.2004 0.0149

JOB |

Energies

Energy Value Units
SCF Done: -661.705764341 Eh
Zero-point correction 0.387930 Eh
Thermal correction to Energy 0.408701 Eh
Thermal correction to Enthalpy 0.409645 Eh
Thermal correction to Gibbs Free Energy 0.334643 Eh
Sum of electronic and zero-point Energies -661.317834 Eh
Sum of electronic and thermal Energies -661.297063 Eh
Sum of electronic and thermal Enthalpies -661.296119 Eh
Sum of electronic and thermal Free Energies -661.371121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7378 1.4767 0.9949 2.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7986 -92.4122 -98.2406 -5.3349 -3.2264 0.0452

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