GENERAL INFO

Title: 000180113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 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: -558.552552757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0092 -1.8973 -0.7268 4.4946

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5316 -72.8826 -80.0438 7.4867 -0.3479 0.0784

JOB |

Energies

Energy Value Units
SCF Done: -558.552575117 Eh
Zero-point correction 0.259206 Eh
Thermal correction to Energy 0.271917 Eh
Thermal correction to Enthalpy 0.272861 Eh
Thermal correction to Gibbs Free Energy 0.220260 Eh
Sum of electronic and zero-point Energies -558.293369 Eh
Sum of electronic and thermal Energies -558.280658 Eh
Sum of electronic and thermal Enthalpies -558.279714 Eh
Sum of electronic and thermal Free Energies -558.332315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9406 -1.8671 1.0869 4.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4283 -73.2558 -80.2439 -7.8335 1.2549 -0.2626

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