GENERAL INFO

Title: 000081233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 1 O 2
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: -636.116525627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2754 -1.5995 -0.4639 1.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7796 -91.2349 -85.7451 4.9183 -2.1857 0.0676

JOB |

Energies

Energy Value Units
SCF Done: -636.116493869 Eh
Zero-point correction 0.307756 Eh
Thermal correction to Energy 0.323599 Eh
Thermal correction to Enthalpy 0.324543 Eh
Thermal correction to Gibbs Free Energy 0.262187 Eh
Sum of electronic and zero-point Energies -635.808738 Eh
Sum of electronic and thermal Energies -635.792895 Eh
Sum of electronic and thermal Enthalpies -635.791950 Eh
Sum of electronic and thermal Free Energies -635.854307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2693 1.6444 0.2679 1.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6670 -91.1899 -85.9460 -4.5528 2.4998 0.8956

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