GENERAL INFO

Title: 000107356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 O 1
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: -585.394707736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0941 -1.8343 0.3648 1.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3947 -88.3481 -89.5817 -6.3262 -0.0762 3.0869

JOB |

Energies

Energy Value Units
SCF Done: -585.394768819 Eh
Zero-point correction 0.364046 Eh
Thermal correction to Energy 0.380888 Eh
Thermal correction to Enthalpy 0.381832 Eh
Thermal correction to Gibbs Free Energy 0.320790 Eh
Sum of electronic and zero-point Energies -585.030723 Eh
Sum of electronic and thermal Energies -585.013881 Eh
Sum of electronic and thermal Enthalpies -585.012937 Eh
Sum of electronic and thermal Free Energies -585.073979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0755 -1.8100 0.4744 1.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5760 -87.8519 -89.9529 -6.1764 0.3790 3.0838

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