GENERAL INFO

Title: 000061455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 2
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: -582.054799055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0730 -1.4400 -0.9390 2.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3388 -85.7404 -82.7903 -6.1768 -4.5816 -3.4467

JOB |

Energies

Energy Value Units
SCF Done: -582.054794423 Eh
Zero-point correction 0.310617 Eh
Thermal correction to Energy 0.327727 Eh
Thermal correction to Enthalpy 0.328672 Eh
Thermal correction to Gibbs Free Energy 0.263251 Eh
Sum of electronic and zero-point Energies -581.744178 Eh
Sum of electronic and thermal Energies -581.727067 Eh
Sum of electronic and thermal Enthalpies -581.726123 Eh
Sum of electronic and thermal Free Energies -581.791543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0712 1.4785 0.8797 2.0266

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5048 -86.2297 -82.4029 6.4440 4.4708 -3.3061

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