GENERAL INFO

Title: 000237215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O2
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: -660.533673220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8399 -0.2254 -0.4343 0.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2675 -97.1060 -95.4571 -1.0257 0.9398 -3.3741

JOB |

Energies

Energy Value Units
SCF Done: -660.533627211 Eh
Zero-point correction 0.366598 Eh
Thermal correction to Energy 0.385000 Eh
Thermal correction to Enthalpy 0.385944 Eh
Thermal correction to Gibbs Free Energy 0.321949 Eh
Sum of electronic and zero-point Energies -660.167029 Eh
Sum of electronic and thermal Energies -660.148627 Eh
Sum of electronic and thermal Enthalpies -660.147683 Eh
Sum of electronic and thermal Free Energies -660.211678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8306 0.2420 -0.4433 0.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2320 -97.0588 -95.5722 -0.9030 -1.0268 3.3919

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