GENERAL INFO

Title: 000210178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -688.177990519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.2734 2.4371 -1.4976 15.5390

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0893 -73.7204 -82.1232 -5.5881 7.5710 -0.0410

JOB |

Energies

Energy Value Units
SCF Done: -688.177951034 Eh
Zero-point correction 0.270311 Eh
Thermal correction to Energy 0.285512 Eh
Thermal correction to Enthalpy 0.286456 Eh
Thermal correction to Gibbs Free Energy 0.227412 Eh
Sum of electronic and zero-point Energies -687.907640 Eh
Sum of electronic and thermal Energies -687.892439 Eh
Sum of electronic and thermal Enthalpies -687.891495 Eh
Sum of electronic and thermal Free Energies -687.950539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5627 1.0328 1.2259 13.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.6562 -75.2778 -81.4410 1.6919 6.3361 -2.6801

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