GENERAL INFO

Title: 000130136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66791
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: -558.567780874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4167 1.0351 -0.3852 1.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5629 -71.1507 -81.7804 6.1877 4.1930 1.7590

JOB |

Energies

Energy Value Units
SCF Done: -558.567764617 Eh
Zero-point correction 0.257190 Eh
Thermal correction to Energy 0.271393 Eh
Thermal correction to Enthalpy 0.272337 Eh
Thermal correction to Gibbs Free Energy 0.215503 Eh
Sum of electronic and zero-point Energies -558.310575 Eh
Sum of electronic and thermal Energies -558.296371 Eh
Sum of electronic and thermal Enthalpies -558.295427 Eh
Sum of electronic and thermal Free Energies -558.352261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3384 -1.1247 0.4137 1.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7360 -72.2529 -81.9806 -6.9503 -3.9299 0.9841

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