GENERAL INFO

Title: 000221570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2
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: -658.760084999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1838 0.7872 -0.4382 1.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2506 -103.0758 -101.5581 0.3975 0.0177 -1.1509

JOB |

Energies

Energy Value Units
SCF Done: -658.760051921 Eh
Zero-point correction 0.392466 Eh
Thermal correction to Energy 0.412775 Eh
Thermal correction to Enthalpy 0.413719 Eh
Thermal correction to Gibbs Free Energy 0.343144 Eh
Sum of electronic and zero-point Energies -658.367586 Eh
Sum of electronic and thermal Energies -658.347277 Eh
Sum of electronic and thermal Enthalpies -658.346333 Eh
Sum of electronic and thermal Free Energies -658.416907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2357 0.7818 0.2714 1.4872

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9786 -102.5533 -101.8574 -0.3044 0.3063 1.3711

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