GENERAL INFO

Title: 000090777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60480
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: -506.864814628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3625 -1.1040 1.0867 2.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9951 -79.5810 -75.7787 8.8678 -7.3004 0.4685

JOB |

Energies

Energy Value Units
SCF Done: -506.864779488 Eh
Zero-point correction 0.305098 Eh
Thermal correction to Energy 0.321298 Eh
Thermal correction to Enthalpy 0.322242 Eh
Thermal correction to Gibbs Free Energy 0.259903 Eh
Sum of electronic and zero-point Energies -506.559681 Eh
Sum of electronic and thermal Energies -506.543481 Eh
Sum of electronic and thermal Enthalpies -506.542537 Eh
Sum of electronic and thermal Free Energies -506.604876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3326 1.0378 -1.1854 2.0635

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4000 -79.6705 -76.0758 -8.2133 7.9488 0.9407

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