GENERAL INFO

Title: 000138790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -506.898746086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1208 2.6831 0.6417 2.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7239 -81.0419 -76.4371 -3.2792 -0.3617 -1.9741

JOB |

Energies

Energy Value Units
SCF Done: -506.898719258 Eh
Zero-point correction 0.305117 Eh
Thermal correction to Energy 0.321366 Eh
Thermal correction to Enthalpy 0.322311 Eh
Thermal correction to Gibbs Free Energy 0.258378 Eh
Sum of electronic and zero-point Energies -506.593602 Eh
Sum of electronic and thermal Energies -506.577353 Eh
Sum of electronic and thermal Enthalpies -506.576409 Eh
Sum of electronic and thermal Free Energies -506.640341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1116 -2.5536 1.0451 2.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7286 -80.1858 -77.3367 -3.2599 0.8934 2.8088

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