GENERAL INFO

Title: 000138871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 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: -560.987574035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0872 0.4740 3.8905 3.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3953 -79.4995 -87.4711 0.9711 -1.5913 5.9255

JOB |

Energies

Energy Value Units
SCF Done: -560.987587928 Eh
Zero-point correction 0.306129 Eh
Thermal correction to Energy 0.319877 Eh
Thermal correction to Enthalpy 0.320821 Eh
Thermal correction to Gibbs Free Energy 0.266866 Eh
Sum of electronic and zero-point Energies -560.681459 Eh
Sum of electronic and thermal Energies -560.667711 Eh
Sum of electronic and thermal Enthalpies -560.666767 Eh
Sum of electronic and thermal Free Energies -560.720721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0517 -0.6296 -3.8689 3.9201

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2529 -79.0866 -88.2859 -0.6232 1.1209 5.7455

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