GENERAL INFO

Title: 000031919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 N 3
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: -905.574457125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1783 0.2487 -0.3499 0.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4893 -129.6881 -133.7899 -1.4976 6.2551 0.4174

JOB |

Energies

Energy Value Units
SCF Done: -905.574445829 Eh
Zero-point correction 0.469402 Eh
Thermal correction to Energy 0.491227 Eh
Thermal correction to Enthalpy 0.492172 Eh
Thermal correction to Gibbs Free Energy 0.414793 Eh
Sum of electronic and zero-point Energies -905.105044 Eh
Sum of electronic and thermal Energies -905.083218 Eh
Sum of electronic and thermal Enthalpies -905.082274 Eh
Sum of electronic and thermal Free Energies -905.159653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1690 -0.2220 0.3719 0.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1883 -129.6700 -134.0469 1.0776 -6.3910 0.1762

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