GENERAL INFO

Title: 000235957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O
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: -585.392527517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4517 -1.3346 -0.5912 2.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9781 -90.1367 -90.3293 -5.1806 0.3831 -1.0668

JOB |

Energies

Energy Value Units
SCF Done: -585.392515288 Eh
Zero-point correction 0.363732 Eh
Thermal correction to Energy 0.381057 Eh
Thermal correction to Enthalpy 0.382001 Eh
Thermal correction to Gibbs Free Energy 0.318503 Eh
Sum of electronic and zero-point Energies -585.028783 Eh
Sum of electronic and thermal Energies -585.011458 Eh
Sum of electronic and thermal Enthalpies -585.010514 Eh
Sum of electronic and thermal Free Energies -585.074013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4152 -1.3975 -0.5311 2.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2783 -90.0559 -90.2217 -5.2741 0.5738 -1.0043

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