GENERAL INFO

Title: 000221689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H28O2
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: -661.722447266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1195 0.1841 -0.3846 0.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0264 -92.6543 -97.6751 -1.9871 3.2702 2.3480

JOB |

Energies

Energy Value Units
SCF Done: -661.722450929 Eh
Zero-point correction 0.388266 Eh
Thermal correction to Energy 0.409093 Eh
Thermal correction to Enthalpy 0.410037 Eh
Thermal correction to Gibbs Free Energy 0.334175 Eh
Sum of electronic and zero-point Energies -661.334185 Eh
Sum of electronic and thermal Energies -661.313358 Eh
Sum of electronic and thermal Enthalpies -661.312413 Eh
Sum of electronic and thermal Free Energies -661.388276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1251 0.1862 0.3817 0.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9189 -92.7343 -97.7268 2.0064 3.2051 -2.4507

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