GENERAL INFO

Title: 000208739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -559.547061607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3726 0.7540 -0.1823 0.8606

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9109 -82.7815 -83.0725 -4.7281 1.4325 -2.9773

JOB |

Energies

Energy Value Units
SCF Done: -559.546950745 Eh
Zero-point correction 0.269328 Eh
Thermal correction to Energy 0.281138 Eh
Thermal correction to Enthalpy 0.282083 Eh
Thermal correction to Gibbs Free Energy 0.231843 Eh
Sum of electronic and zero-point Energies -559.277623 Eh
Sum of electronic and thermal Energies -559.265812 Eh
Sum of electronic and thermal Enthalpies -559.264868 Eh
Sum of electronic and thermal Free Energies -559.315108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3684 -0.7616 0.1591 0.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1094 -80.3387 -85.3976 -4.6795 0.7457 1.7821

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