GENERAL INFO

Title: 000008163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5500
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: -506.897011667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3490 2.9578 -0.5284 3.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4355 -81.4834 -75.2831 15.3704 -2.8701 0.9437

JOB |

Energies

Energy Value Units
SCF Done: -506.896908670 Eh
Zero-point correction 0.305015 Eh
Thermal correction to Energy 0.320626 Eh
Thermal correction to Enthalpy 0.321570 Eh
Thermal correction to Gibbs Free Energy 0.259653 Eh
Sum of electronic and zero-point Energies -506.591893 Eh
Sum of electronic and thermal Energies -506.576283 Eh
Sum of electronic and thermal Enthalpies -506.575339 Eh
Sum of electronic and thermal Free Energies -506.637255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3377 -2.9962 0.2423 3.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3885 -81.8681 -75.1199 -15.8735 1.3725 0.1175

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