GENERAL INFO

Title: 000107355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85106
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: -585.394174395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0547 -1.3614 -0.6797 1.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9448 -92.3031 -87.4023 -5.1843 -2.5745 -0.4772

JOB |

Energies

Energy Value Units
SCF Done: -585.394169836 Eh
Zero-point correction 0.364794 Eh
Thermal correction to Energy 0.381495 Eh
Thermal correction to Enthalpy 0.382439 Eh
Thermal correction to Gibbs Free Energy 0.321229 Eh
Sum of electronic and zero-point Energies -585.029376 Eh
Sum of electronic and thermal Energies -585.012675 Eh
Sum of electronic and thermal Enthalpies -585.011731 Eh
Sum of electronic and thermal Free Energies -585.072941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0681 -1.2896 -0.7898 1.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8956 -92.1324 -87.4835 -4.8251 -2.9066 -0.8521

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