GENERAL INFO

Title: 000106806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -582.963906924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9075 0.6781 -0.8426 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5547 -84.7667 -88.1348 -2.1138 3.2378 -1.1896

JOB |

Energies

Energy Value Units
SCF Done: -582.963919252 Eh
Zero-point correction 0.315574 Eh
Thermal correction to Energy 0.332526 Eh
Thermal correction to Enthalpy 0.333470 Eh
Thermal correction to Gibbs Free Energy 0.270383 Eh
Sum of electronic and zero-point Energies -582.648346 Eh
Sum of electronic and thermal Energies -582.631393 Eh
Sum of electronic and thermal Enthalpies -582.630449 Eh
Sum of electronic and thermal Free Energies -582.693536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8996 -0.6517 -0.8804 2.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9266 -84.8930 -87.9396 -1.8135 -3.4958 1.1909

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