GENERAL INFO

Title: 000010386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -558.950617957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4579 -1.2762 -0.1738 13.5194

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3129 -60.5447 -74.1357 1.0158 -1.0636 3.4415

JOB |

Energies

Energy Value Units
SCF Done: -558.950649650 Eh
Zero-point correction 0.271696 Eh
Thermal correction to Energy 0.285703 Eh
Thermal correction to Enthalpy 0.286647 Eh
Thermal correction to Gibbs Free Energy 0.230244 Eh
Sum of electronic and zero-point Energies -558.678954 Eh
Sum of electronic and thermal Energies -558.664946 Eh
Sum of electronic and thermal Enthalpies -558.664002 Eh
Sum of electronic and thermal Free Energies -558.720406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.4414 -1.3391 0.2244 12.5153

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.7535 -60.0947 -74.5850 0.7520 -2.1771 2.0535

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