GENERAL INFO

Title: 000142288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76509
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: -506.898624206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1748 0.7118 1.1253 1.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5246 -75.3112 -79.0716 -2.8453 2.5168 0.5108

JOB |

Energies

Energy Value Units
SCF Done: -506.898622091 Eh
Zero-point correction 0.306331 Eh
Thermal correction to Energy 0.320704 Eh
Thermal correction to Enthalpy 0.321649 Eh
Thermal correction to Gibbs Free Energy 0.268264 Eh
Sum of electronic and zero-point Energies -506.592291 Eh
Sum of electronic and thermal Energies -506.577918 Eh
Sum of electronic and thermal Enthalpies -506.576973 Eh
Sum of electronic and thermal Free Energies -506.630358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2489 0.5728 -1.1248 1.7757

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8356 -76.0020 -79.0554 3.0092 2.4384 -0.8044

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