GENERAL INFO

Title: 000144925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -559.800212519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8958 5.8359 0.6852 7.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1652 -92.3467 -81.1222 7.1792 1.0452 -0.2638

JOB |

Energies

Energy Value Units
SCF Done: -559.800148607 Eh
Zero-point correction 0.279070 Eh
Thermal correction to Energy 0.293816 Eh
Thermal correction to Enthalpy 0.294760 Eh
Thermal correction to Gibbs Free Energy 0.238359 Eh
Sum of electronic and zero-point Energies -559.521079 Eh
Sum of electronic and thermal Energies -559.506333 Eh
Sum of electronic and thermal Enthalpies -559.505388 Eh
Sum of electronic and thermal Free Energies -559.561789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6115 -6.0545 -0.0315 7.0499

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7825 -93.7791 -81.2271 -6.7742 0.3388 1.5638

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