GENERAL INFO

Title: 000150850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99685
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: -558.556993829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1929 -1.5292 0.7962 1.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4040 -72.8793 -85.0714 8.3063 5.1154 -0.3307

JOB |

Energies

Energy Value Units
SCF Done: -558.557008690 Eh
Zero-point correction 0.257044 Eh
Thermal correction to Energy 0.271128 Eh
Thermal correction to Enthalpy 0.272072 Eh
Thermal correction to Gibbs Free Energy 0.215221 Eh
Sum of electronic and zero-point Energies -558.299964 Eh
Sum of electronic and thermal Energies -558.285880 Eh
Sum of electronic and thermal Enthalpies -558.284936 Eh
Sum of electronic and thermal Free Energies -558.341788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1976 -1.5580 0.7371 1.7348

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9144 -73.2207 -85.3336 8.1718 5.0583 -0.0321

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