GENERAL INFO

Title: 000102989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 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: -560.747929943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1671 -0.1733 0.5502 0.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2701 -87.1751 -82.6524 -0.0971 1.0553 -0.1873

JOB |

Energies

Energy Value Units
SCF Done: -560.747909689 Eh
Zero-point correction 0.289012 Eh
Thermal correction to Energy 0.302727 Eh
Thermal correction to Enthalpy 0.303671 Eh
Thermal correction to Gibbs Free Energy 0.247801 Eh
Sum of electronic and zero-point Energies -560.458898 Eh
Sum of electronic and thermal Energies -560.445183 Eh
Sum of electronic and thermal Enthalpies -560.444239 Eh
Sum of electronic and thermal Free Energies -560.500109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1694 0.0091 0.5764 0.6009

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2923 -86.9105 -82.9393 0.1849 -0.9693 -1.0877

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