GENERAL INFO

Title: 000109644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -547.327904714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 -1.5024 -0.0659 1.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7828 -86.1989 -83.5814 7.3232 0.3171 -0.0639

JOB |

Energies

Energy Value Units
SCF Done: -547.327904067 Eh
Zero-point correction 0.356984 Eh
Thermal correction to Energy 0.375063 Eh
Thermal correction to Enthalpy 0.376007 Eh
Thermal correction to Gibbs Free Energy 0.308464 Eh
Sum of electronic and zero-point Energies -546.970920 Eh
Sum of electronic and thermal Energies -546.952841 Eh
Sum of electronic and thermal Enthalpies -546.951897 Eh
Sum of electronic and thermal Free Energies -547.019440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0175 1.5037 0.0160 1.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7393 -86.2559 -83.5800 -7.3156 -0.0749 0.0248

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