GENERAL INFO

Title: 000086129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53776
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: -547.331478577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0834 -0.6252 -0.6674 1.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9687 -83.5401 -85.3900 0.4631 -2.4164 -0.6319

JOB |

Energies

Energy Value Units
SCF Done: -547.331444147 Eh
Zero-point correction 0.355465 Eh
Thermal correction to Energy 0.373512 Eh
Thermal correction to Enthalpy 0.374456 Eh
Thermal correction to Gibbs Free Energy 0.308244 Eh
Sum of electronic and zero-point Energies -546.975979 Eh
Sum of electronic and thermal Energies -546.957932 Eh
Sum of electronic and thermal Enthalpies -546.956988 Eh
Sum of electronic and thermal Free Energies -547.023200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0947 -0.6259 0.6487 1.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1092 -83.5775 -85.2676 -0.3915 -2.4416 0.8322

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