GENERAL INFO

Title: 000016389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 30 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -567.093757694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.1790 -0.3919 -0.0140 21.1826

Quadrupole moment

XX YY ZZ XY XZ YZ
32.3969 -84.9074 -83.0783 -2.7133 -0.1109 -0.0287

JOB |

Energies

Energy Value Units
SCF Done: -567.093763079 Eh
Zero-point correction 0.411790 Eh
Thermal correction to Energy 0.431160 Eh
Thermal correction to Enthalpy 0.432104 Eh
Thermal correction to Gibbs Free Energy 0.362758 Eh
Sum of electronic and zero-point Energies -566.681973 Eh
Sum of electronic and thermal Energies -566.662603 Eh
Sum of electronic and thermal Enthalpies -566.661659 Eh
Sum of electronic and thermal Free Energies -566.731005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-21.0386 -0.1576 0.0067 21.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
31.1732 -84.9450 -83.0779 1.5413 -0.0484 -0.0014

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